3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid

C136H118F6N4O20 — CID 159593370

IUPAC3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)/C=C(\C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)CCCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C36H31NO5.C35H29NO5.C33H33NO5.C32H25F6NO5/c38-33(27-13-10-26(11-14-27)24-6-2-1-3-7-24)23-32(31-19-12-25-8-4-5-9-30(25)22-31)35(41)28-15-17-29(18-16-28)36(42)37-21-20-34(39)40;37-32(26-12-9-25(10-13-26)23-5-2-1-3-6-23)22-31(30-18-11-24-7-4-8-29(24)21-30)34(40)27-14-16-28(17-15-27)35(41)36-20-19-33(38)39;1-33(2,3)27-15-13-22(14-16-27)29(35)20-28(26-12-7-21-5-4-6-25(21)19-26)31(38)23-8-10-24(11-9-23)32(39)34-18-17-30(36)37;33-31(34,35)24-14-23(15-25(16-24)32(36,37)38)27(40)17-26(22-10-5-18-3-1-2-4-21(18)13-22)29(43)19-6-8-20(9-7-19)30(44)39-12-11-28(41)42/h1-3,6-7,10-19,22-23H,4-5,8-9,20-21H2,(H,37,42)(H,39,40);1-3,5-6,9-18,21-22H,4,7-8,19-20H2,(H,36,41)(H,38,39);7-16,19-20H,4-6,17-18H2,1-3H3,(H,34,39)(H,36,37);5-10,13-17H,1-4,11-12H2,(H,39,44)(H,41,42)/b32-23-;31-22-;28-20-;26-17-
InChIKeyMKNDNVBHJAYLQD-JXJZDWGPSA-N
MW2242.44 g/mol
LogP25.57
Rot. Bonds38

About 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid

3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 159593370) has the molecular formula C136H118F6N4O20 and a molecular weight of 2242.44 g/mol. Its IUPAC name is 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID159593370
Molecular FormulaC136H118F6N4O20
Molecular Weight2242.44 g/mol
Exact Mass2240.82
IUPAC Name3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)/C=C(\C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)CCCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C36H31NO5.C35H29NO5.C33H33NO5.C32H25F6NO5/c38-33(27-13-10-26(11-14-27)24-6-2-1-3-7-24)23-32(31-19-12-25-8-4-5-9-30(25)22-31)35(41)28-15-17-29(18-16-28)36(42)37-21-20-34(39)40;37-32(26-12-9-25(10-13-26)23-5-2-1-3-6-23)22-31(30-18-11-24-7-4-8-29(24)21-30)34(40)27-14-16-28(17-15-27)35(41)36-20-19-33(38)39;1-33(2,3)27-15-13-22(14-16-27)29(35)20-28(26-12-7-21-5-4-6-25(21)19-26)31(38)23-8-10-24(11-9-23)32(39)34-18-17-30(36)37;33-31(34,35)24-14-23(15-25(16-24)32(36,37)38)27(40)17-26(22-10-5-18-3-1-2-4-21(18)13-22)29(43)19-6-8-20(9-7-19)30(44)39-12-11-28(41)42/h1-3,6-7,10-19,22-23H,4-5,8-9,20-21H2,(H,37,42)(H,39,40);1-3,5-6,9-18,21-22H,4,7-8,19-20H2,(H,36,41)(H,38,39);7-16,19-20H,4-6,17-18H2,1-3H3,(H,34,39)(H,36,37);5-10,13-17H,1-4,11-12H2,(H,39,44)(H,41,42)/b32-23-;31-22-;28-20-;26-17-
InChIKeyMKNDNVBHJAYLQD-JXJZDWGPSA-N
XLogP25.57
TPSA402.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002242.44
LogP ≤ 525.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid (CID 159593370) is 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid is CC(C)(C)c1ccc(C(=O)/C=C(\C(=O)c2ccc(C(=O)NCCC(=O)O)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)CCCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCC3)cc1.O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is MKNDNVBHJAYLQD-JXJZDWGPSA-N. The full InChI is InChI=1S/C36H31NO5.C35H29NO5.C33H33NO5.C32H25F6NO5/c38-33(27-13-10-26(11-14-27)24-6-2-1-3-7-24)23-32(31-19-12-25-8-4-5-9-30(25)22-31)35(41)28-15-17-29(18-16-28)36(42)37-21-20-34(39)40;37-32(26-12-9-25(10-13-26)23-5-2-1-3-6-23)22-31(30-18-11-24-7-4-8-29(24)21-30)34(40)27-14-16-28(17-15-27)35(41)36-20-19-33(38)39;1-33(2,3)27-15-13-22(14-16-27)29(35)20-28(26-12-7-21-5-4-6-25(21)19-26)31(38)23-8-10-24(11-9-23)32(39)34-18-17-30(36)37;33-31(34,35)24-14-23(15-25(16-24)32(36,37)38)27(40)17-26(22-10-5-18-3-1-2-4-21(18)13-22)29(43)19-6-8-20(9-7-19)30(44)39-12-11-28(41)42/h1-3,6-7,10-19,22-23H,4-5,8-9,20-21H2,(H,37,42)(H,39,40);1-3,5-6,9-18,21-22H,4,7-8,19-20H2,(H,36,41)(H,38,39);7-16,19-20H,4-6,17-18H2,1-3H3,(H,34,39)(H,36,37);5-10,13-17H,1-4,11-12H2,(H,39,44)(H,41,42)/b32-23-;31-22-;28-20-;26-17-.
What are the key properties of 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 2242.44 g/mol, XLogP of 25.57, 38 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-oxo-4-(4-phenylphenyl)but-2-enoyl]benzoyl]amino]propanoic acid;3-[[4-[(Z)-4-oxo-4-(4-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 159593370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).