(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile

C125H131ClN6O6S — CID 158643964

IUPAC(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
SMILESCC1=C/C(=C\C2=C/C(=C3/C(=O)c4ccccc4C3c3cccc(Cl)c3)CC(c3ccccc3)C2)Oc2cc3c(cc21)CCCN3.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)S/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C
InChIInChI=1S/C41H34ClNO2.C32H33NO3.C26H32N2O.C26H32N2S/c1-25-17-33(45-38-24-37-28(23-36(25)38)12-8-16-43-37)20-26-18-30(27-9-3-2-4-10-27)21-31(19-26)40-39(29-11-7-13-32(42)22-29)34-14-5-6-15-35(34)41(40)44;1-6-33(7-2)23-12-13-25-20(3)14-24(36-28(25)17-23)16-21-15-22(19-32(4,5)18-21)29-30(34)26-10-8-9-11-27(26)31(29)35;2*1-7-28(8-2)22-9-10-24-18(3)11-23(29-25(24)14-22)13-20-12-21(19(4)17-27)16-26(5,6)15-20/h2-7,9-11,13-15,17,19-20,22-24,30,39,43H,8,12,16,18,21H2,1H3;8-17H,6-7,18-19H2,1-5H3;2*9-14H,7-8,15-16H2,1-6H3/b33-20+,40-31-;24-16+;2*21-19+,23-13+
InChIKeyIASRIDCJCJPIDY-KCCUNBMBSA-N
MW1880.98 g/mol
LogP31.85
Rot. Bonds15

About (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile

(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile (PubChem CID 158643964) has the molecular formula C125H131ClN6O6S and a molecular weight of 1880.98 g/mol. Its IUPAC name is (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
PubChem CID158643964
Molecular FormulaC125H131ClN6O6S
Molecular Weight1880.98 g/mol
Exact Mass1878.95
IUPAC Name(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
SMILESCC1=C/C(=C\C2=C/C(=C3/C(=O)c4ccccc4C3c3cccc(Cl)c3)CC(c3ccccc3)C2)Oc2cc3c(cc21)CCCN3.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)S/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C
InChIInChI=1S/C41H34ClNO2.C32H33NO3.C26H32N2O.C26H32N2S/c1-25-17-33(45-38-24-37-28(23-36(25)38)12-8-16-43-37)20-26-18-30(27-9-3-2-4-10-27)21-31(19-26)40-39(29-11-7-13-32(42)22-29)34-14-5-6-15-35(34)41(40)44;1-6-33(7-2)23-12-13-25-20(3)14-24(36-28(25)17-23)16-21-15-22(19-32(4,5)18-21)29-30(34)26-10-8-9-11-27(26)31(29)35;2*1-7-28(8-2)22-9-10-24-18(3)11-23(29-25(24)14-22)13-20-12-21(19(4)17-27)16-26(5,6)15-20/h2-7,9-11,13-15,17,19-20,22-24,30,39,43H,8,12,16,18,21H2,1H3;8-17H,6-7,18-19H2,1-5H3;2*9-14H,7-8,15-16H2,1-6H3/b33-20+,40-31-;24-16+;2*21-19+,23-13+
InChIKeyIASRIDCJCJPIDY-KCCUNBMBSA-N
XLogP31.85
TPSA148.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.98
LogP ≤ 531.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione;(2E)-2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanenitrile;2-[2-[(E)-(4,9-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]quinolin-2-ylidene)methyl]-6-methylpyran-4-ylidene]indene-1,3-dione;4-[2-methyl-6-[(E)-[4-methyl-7-(N-phenylanilino)chromen-2-ylidene]methyl]pyran-4-ylidene]-1,2-diphenylpyrazolidine-3,5-dione;(2E)-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]propanenitrile
CID 158437450
2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile
CID 72594727
(2Z)-2-[2-[(E)-[7-[ethyl(methyl)amino]-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanenitrile
CID 59080156
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
CID 53237425
(2Z)-2-[2-methyl-6-[(4-methyl-7-phenoxychromen-2-ylidene)methyl]pyran-4-ylidene]propanenitrile
CID 91006415
(6R,9R)-5-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200
4-[1-[2-(dicyanomethylidene)-7-(diethylamino)chromen-4-yl]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 132529468
(10S)-10-(3-chlorophenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 51450857
4-[(6R,9S)-9-[4-(diethylamino)phenyl]-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1018945
methyl 4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 44576540
prop-2-enyl (4R)-4-(3-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989631

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The IUPAC name of (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile (CID 158643964) is (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile.
What is the SMILES notation for (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The canonical SMILES for (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile is CC1=C/C(=C\C2=C/C(=C3/C(=O)c4ccccc4C3c3cccc(Cl)c3)CC(c3ccccc3)C2)Oc2cc3c(cc21)CCCN3.CCN(CC)c1ccc2c(c1)O/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)O/C(=C/C1=CC(=C3C(=O)c4ccccc4C3=O)CC(C)(C)C1)C=C2C.CCN(CC)c1ccc2c(c1)S/C(=C/C1=C/C(=C(/C)C#N)CC(C)(C)C1)C=C2C.
What is the InChIKey of (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
The InChIKey is IASRIDCJCJPIDY-KCCUNBMBSA-N. The full InChI is InChI=1S/C41H34ClNO2.C32H33NO3.C26H32N2O.C26H32N2S/c1-25-17-33(45-38-24-37-28(23-36(25)38)12-8-16-43-37)20-26-18-30(27-9-3-2-4-10-27)21-31(19-26)40-39(29-11-7-13-32(42)22-29)34-14-5-6-15-35(34)41(40)44;1-6-33(7-2)23-12-13-25-20(3)14-24(36-28(25)17-23)16-21-15-22(19-32(4,5)18-21)29-30(34)26-10-8-9-11-27(26)31(29)35;2*1-7-28(8-2)22-9-10-24-18(3)11-23(29-25(24)14-22)13-20-12-21(19(4)17-27)16-26(5,6)15-20/h2-7,9-11,13-15,17,19-20,22-24,30,39,43H,8,12,16,18,21H2,1H3;8-17H,6-7,18-19H2,1-5H3;2*9-14H,7-8,15-16H2,1-6H3/b33-20+,40-31-;24-16+;2*21-19+,23-13+.
What are the key properties of (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile?
(2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile has a molecular weight of 1880.98 g/mol, XLogP of 31.85, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-chlorophenyl)-2-[3-[(E)-(4-methyl-6,7,8,9-tetrahydropyrano[3,2-g]quinolin-2-ylidene)methyl]-5-phenylcyclohex-2-en-1-ylidene]-3H-inden-1-one;2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]indene-1,3-dione;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile;(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylthiochromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile is sourced from PubChem (CID 158643964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).