2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid

C93H85F3N4O21 — CID 159531334

IUPAC2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid
SMILESC=C(O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1C(C)=O.CC(=O)c1ccc(C(C)(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(NC(=O)c2ccccc2C(=O)O)C(F)(F)F)cc1.CC(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C20H18O5.C19H19NO4.C18H14F3NO4.2C18H17NO4/c1-12(21)15-9-7-14(11-18(15)13(2)22)8-10-19(23)16-5-3-4-6-17(16)20(24)25;1-12(21)13-8-10-14(11-9-13)19(2,3)20-17(22)15-6-4-5-7-16(15)18(23)24;1-10(23)11-6-8-12(9-7-11)15(18(19,20)21)22-16(24)13-4-2-3-5-14(13)17(25)26;1-11(13-7-9-14(10-8-13)12(2)20)19-17(21)15-5-3-4-6-16(15)18(22)23;1-11-9-13(12(2)20)7-8-14(11)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h3-7,9,11,21H,1,8,10H2,2H3,(H,24,25);4-11H,1-3H3,(H,20,22)(H,23,24);2-9,15H,1H3,(H,22,24)(H,25,26);3-11H,1-2H3,(H,19,21)(H,22,23);3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyMDANZMPSGPIRQW-UHFFFAOYSA-N
MW1651.70 g/mol
LogP16.71
Rot. Bonds27

About 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid

2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid (PubChem CID 159531334) has the molecular formula C93H85F3N4O21 and a molecular weight of 1651.70 g/mol. Its IUPAC name is 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid
PubChem CID159531334
Molecular FormulaC93H85F3N4O21
Molecular Weight1651.70 g/mol
Exact Mass1650.57
IUPAC Name2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid
SMILESC=C(O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1C(C)=O.CC(=O)c1ccc(C(C)(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(NC(=O)c2ccccc2C(=O)O)C(F)(F)F)cc1.CC(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C20H18O5.C19H19NO4.C18H14F3NO4.2C18H17NO4/c1-12(21)15-9-7-14(11-18(15)13(2)22)8-10-19(23)16-5-3-4-6-17(16)20(24)25;1-12(21)13-8-10-14(11-9-13)19(2,3)20-17(22)15-6-4-5-7-16(15)18(23)24;1-10(23)11-6-8-12(9-7-11)15(18(19,20)21)22-16(24)13-4-2-3-5-14(13)17(25)26;1-11(13-7-9-14(10-8-13)12(2)20)19-17(21)15-5-3-4-6-16(15)18(22)23;1-11-9-13(12(2)20)7-8-14(11)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h3-7,9,11,21H,1,8,10H2,2H3,(H,24,25);4-11H,1-3H3,(H,20,22)(H,23,24);2-9,15H,1H3,(H,22,24)(H,25,26);3-11H,1-2H3,(H,19,21)(H,22,23);3-9H,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyMDANZMPSGPIRQW-UHFFFAOYSA-N
XLogP16.71
TPSA425.55 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001651.70
LogP ≤ 516.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

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CID 44298860
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
2-[[(1S)-2-[[(1S)-1-[1-[2-[[2-[[(1S)-2-amino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-acetyl]butylcarbamoyl]-3-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-6-methyl-benzoic acid
CID 3010813
3-{(S)-1-[(S)-1-((S)-1-Carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-2-cyclohexyl-ethylcarbamoyl}-naphthalene-2-carboxylic acid
CID 493887
4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507720
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CID 57563352
Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-ditridecyl-
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N,N'-di(hexyl)-perylene-3,4,9,10-tetracarboxylic diimide
CID 87087651
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n,n'-Di(nonyldecyl)-perylene-3,4,9,10-tetracarboxylic diimide
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid (CID 159531334) is 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid is C=C(O)c1ccc(CCC(=O)c2ccccc2C(=O)O)cc1C(C)=O.CC(=O)c1ccc(C(C)(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(C)NC(=O)c2ccccc2C(=O)O)cc1.CC(=O)c1ccc(C(NC(=O)c2ccccc2C(=O)O)C(F)(F)F)cc1.CC(=O)c1ccc(CNC(=O)c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid?
The InChIKey is MDANZMPSGPIRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5.C19H19NO4.C18H14F3NO4.2C18H17NO4/c1-12(21)15-9-7-14(11-18(15)13(2)22)8-10-19(23)16-5-3-4-6-17(16)20(24)25;1-12(21)13-8-10-14(11-9-13)19(2,3)20-17(22)15-6-4-5-7-16(15)18(23)24;1-10(23)11-6-8-12(9-7-11)15(18(19,20)21)22-16(24)13-4-2-3-5-14(13)17(25)26;1-11(13-7-9-14(10-8-13)12(2)20)19-17(21)15-5-3-4-6-16(15)18(22)23;1-11-9-13(12(2)20)7-8-14(11)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h3-7,9,11,21H,1,8,10H2,2H3,(H,24,25);4-11H,1-3H3,(H,20,22)(H,23,24);2-9,15H,1H3,(H,22,24)(H,25,26);3-11H,1-2H3,(H,19,21)(H,22,23);3-9H,10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid?
2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid has a molecular weight of 1651.70 g/mol, XLogP of 16.71, 27 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-acetyl-4-(1-hydroxyethenyl)phenyl]propanoyl]benzoic acid;2-[(4-acetyl-2-methylphenyl)methylcarbamoyl]benzoic acid;2-[1-(4-acetylphenyl)ethylcarbamoyl]benzoic acid;2-[2-(4-acetylphenyl)propan-2-ylcarbamoyl]benzoic acid;2-[[1-(4-acetylphenyl)-2,2,2-trifluoroethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159531334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).