(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C234H248N18O19 — CID 162193763

IUPAC(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C5CC4C5(C)C)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C=C(C)O4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CC4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CCC4)ccc32)cc1.CCCCCCCCc1cccc(N2CCCc3cc(/C=C/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1.Cc1cc(C)cc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1
InChIInChI=1S/C44H49N3O3.C41H43N3O4.C41H45N3O3.C40H43N3O3.C38H41N3O3.C30H27N3O3/c1-4-5-6-7-8-10-14-30-19-23-34(24-20-30)46-26-13-15-33-27-31(21-25-39(33)46)18-22-32-28-36(38-29-37(32)44(38,2)3)40-41(43(49)50)45-47(42(40)48)35-16-11-9-12-17-35;1-3-4-5-6-7-9-13-30-17-21-34(22-18-30)43-25-12-14-32-27-31(20-24-37(32)43)19-23-36-28-33(26-29(2)48-36)38-39(41(46)47)42-44(40(38)45)35-15-10-8-11-16-35;1-2-3-4-5-6-8-13-30-21-24-35(25-22-30)43-27-12-16-33-28-32(23-26-37(33)43)20-19-31-14-11-15-34(29-31)38-39(41(46)47)42-44(40(38)45)36-17-9-7-10-18-36;1-2-3-4-5-6-8-12-29-19-23-34(24-20-29)42-26-11-13-32-27-31(21-25-36(32)42)17-16-30-18-22-33(28-30)37-38(40(45)46)41-43(39(37)44)35-14-9-7-10-15-35;1-2-3-4-5-6-9-16-29-18-14-22-33(28-29)40-26-15-19-31-27-30(24-25-35(31)40)17-10-7-13-23-34-36(38(43)44)39-41(37(34)42)32-20-11-8-12-21-32;1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h9,11-12,16-25,27-28,37-38H,4-8,10,13-15,26,29H2,1-3H3,(H,49,50);8,10-11,15-24,26-28H,3-7,9,12-14,25H2,1-2H3,(H,46,47);7,9-10,17-26,28-29H,2-6,8,11-16,27H2,1H3,(H,46,47);7,9-10,14-17,19-21,23-25,27-28H,2-6,8,11-13,18,22,26H2,1H3,(H,45,46);7-8,10-14,17-18,20-25,27-28H,2-6,9,15-16,19,26H2,1H3,(H,43,44);3-6,8,10-14,16-19H,7,9,15H2,1-2H3,(H,35,36)/b22-18+,40-36+;23-19+,38-33-;20-19+,38-34-;17-16+,37-33-;13-7+,17-10+,34-23-;8-6+,26-12-
InChIKeyZQQYJCLNGCFKNA-QSBBKRAMSA-N
MW3616.66 g/mol
LogP52.61
Rot. Bonds66

About (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 162193763) has the molecular formula C234H248N18O19 and a molecular weight of 3616.66 g/mol. Its IUPAC name is (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID162193763
Molecular FormulaC234H248N18O19
Molecular Weight3616.66 g/mol
Exact Mass3613.90
IUPAC Name(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C5CC4C5(C)C)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C=C(C)O4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CC4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CCC4)ccc32)cc1.CCCCCCCCc1cccc(N2CCCc3cc(/C=C/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1.Cc1cc(C)cc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1
InChIInChI=1S/C44H49N3O3.C41H43N3O4.C41H45N3O3.C40H43N3O3.C38H41N3O3.C30H27N3O3/c1-4-5-6-7-8-10-14-30-19-23-34(24-20-30)46-26-13-15-33-27-31(21-25-39(33)46)18-22-32-28-36(38-29-37(32)44(38,2)3)40-41(43(49)50)45-47(42(40)48)35-16-11-9-12-17-35;1-3-4-5-6-7-9-13-30-17-21-34(22-18-30)43-25-12-14-32-27-31(20-24-37(32)43)19-23-36-28-33(26-29(2)48-36)38-39(41(46)47)42-44(40(38)45)35-15-10-8-11-16-35;1-2-3-4-5-6-8-13-30-21-24-35(25-22-30)43-27-12-16-33-28-32(23-26-37(33)43)20-19-31-14-11-15-34(29-31)38-39(41(46)47)42-44(40(38)45)36-17-9-7-10-18-36;1-2-3-4-5-6-8-12-29-19-23-34(24-20-29)42-26-11-13-32-27-31(21-25-36(32)42)17-16-30-18-22-33(28-30)37-38(40(45)46)41-43(39(37)44)35-14-9-7-10-15-35;1-2-3-4-5-6-9-16-29-18-14-22-33(28-29)40-26-15-19-31-27-30(24-25-35(31)40)17-10-7-13-23-34-36(38(43)44)39-41(37(34)42)32-20-11-8-12-21-32;1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h9,11-12,16-25,27-28,37-38H,4-8,10,13-15,26,29H2,1-3H3,(H,49,50);8,10-11,15-24,26-28H,3-7,9,12-14,25H2,1-2H3,(H,46,47);7,9-10,17-26,28-29H,2-6,8,11-16,27H2,1H3,(H,46,47);7,9-10,14-17,19-21,23-25,27-28H,2-6,8,11-13,18,22,26H2,1H3,(H,45,46);7-8,10-14,17-18,20-25,27-28H,2-6,9,15-16,19,26H2,1H3,(H,43,44);3-6,8,10-14,16-19H,7,9,15H2,1-2H3,(H,35,36)/b22-18+,40-36+;23-19+,38-33-;20-19+,38-34-;17-16+,37-33-;13-7+,17-10+,34-23-;8-6+,26-12-
InChIKeyZQQYJCLNGCFKNA-QSBBKRAMSA-N
XLogP52.61
TPSA448.49 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds66
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003616.66
LogP ≤ 552.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 162193763) is (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C5CC4C5(C)C)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)C=C(C)O4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CC4)ccc32)cc1.CCCCCCCCc1ccc(N2CCCc3cc(/C=C/C4=C/C(=C5\C(=O)N(c6ccccc6)N=C5C(=O)O)CCC4)ccc32)cc1.CCCCCCCCc1cccc(N2CCCc3cc(/C=C/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1.Cc1cc(C)cc(N2CCCc3cc(/C=C/C=C4\C(=O)N(c5ccccc5)N=C4C(=O)O)ccc32)c1.
What is the InChIKey of (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is ZQQYJCLNGCFKNA-QSBBKRAMSA-N. The full InChI is InChI=1S/C44H49N3O3.C41H43N3O4.C41H45N3O3.C40H43N3O3.C38H41N3O3.C30H27N3O3/c1-4-5-6-7-8-10-14-30-19-23-34(24-20-30)46-26-13-15-33-27-31(21-25-39(33)46)18-22-32-28-36(38-29-37(32)44(38,2)3)40-41(43(49)50)45-47(42(40)48)35-16-11-9-12-17-35;1-3-4-5-6-7-9-13-30-17-21-34(22-18-30)43-25-12-14-32-27-31(20-24-37(32)43)19-23-36-28-33(26-29(2)48-36)38-39(41(46)47)42-44(40(38)45)35-15-10-8-11-16-35;1-2-3-4-5-6-8-13-30-21-24-35(25-22-30)43-27-12-16-33-28-32(23-26-37(33)43)20-19-31-14-11-15-34(29-31)38-39(41(46)47)42-44(40(38)45)36-17-9-7-10-18-36;1-2-3-4-5-6-8-12-29-19-23-34(24-20-29)42-26-11-13-32-27-31(21-25-36(32)42)17-16-30-18-22-33(28-30)37-38(40(45)46)41-43(39(37)44)35-14-9-7-10-15-35;1-2-3-4-5-6-9-16-29-18-14-22-33(28-29)40-26-15-19-31-27-30(24-25-35(31)40)17-10-7-13-23-34-36(38(43)44)39-41(37(34)42)32-20-11-8-12-21-32;1-20-16-21(2)18-25(17-20)32-15-7-9-23-19-22(13-14-27(23)32)8-6-12-26-28(30(35)36)31-33(29(26)34)24-10-4-3-5-11-24/h9,11-12,16-25,27-28,37-38H,4-8,10,13-15,26,29H2,1-3H3,(H,49,50);8,10-11,15-24,26-28H,3-7,9,12-14,25H2,1-2H3,(H,46,47);7,9-10,17-26,28-29H,2-6,8,11-16,27H2,1H3,(H,46,47);7,9-10,14-17,19-21,23-25,27-28H,2-6,8,11-13,18,22,26H2,1H3,(H,45,46);7-8,10-14,17-18,20-25,27-28H,2-6,9,15-16,19,26H2,1H3,(H,43,44);3-6,8,10-14,16-19H,7,9,15H2,1-2H3,(H,35,36)/b22-18+,40-36+;23-19+,38-33-;20-19+,38-34-;17-16+,37-33-;13-7+,17-10+,34-23-;8-6+,26-12-.
What are the key properties of (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
(4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 3616.66 g/mol, XLogP of 52.61, 66 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[6,6-dimethyl-4-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]-2-bicyclo[3.1.1]hept-3-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(E)-3-[1-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[2-methyl-6-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]pyran-4-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclohex-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[3-[(E)-2-[1-(4-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]ethenyl]cyclopent-2-en-1-ylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid;(4Z)-4-[(2E,4E)-5-[1-(3-octylphenyl)-3,4-dihydro-2H-quinolin-6-yl]penta-2,4-dienylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 162193763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).