4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C25H28ClNO4 — CID 59788357

IUPAC4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28ClNO4/c1-25(2,19-7-9-20(26)10-8-19)22(28)13-11-21-12-14-23(29)27(21)16-15-17-3-5-18(6-4-17)24(30)31/h3-11,13,21-22,28H,12,14-16H2,1-2H3,(H,30,31)/b13-11+/t21-,22?/m0/s1
InChIKeyTVAYKPQWPPSKEC-WSOMLXSASA-N
MW441.96 g/mol
LogP4.47
Rot. Bonds8

About 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 59788357) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID59788357
Molecular FormulaC25H28ClNO4
Molecular Weight441.96 g/mol
Exact Mass441.17
IUPAC Name4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28ClNO4/c1-25(2,19-7-9-20(26)10-8-19)22(28)13-11-21-12-14-23(29)27(21)16-15-17-3-5-18(6-4-17)24(30)31/h3-11,13,21-22,28H,12,14-16H2,1-2H3,(H,30,31)/b13-11+/t21-,22?/m0/s1
InChIKeyTVAYKPQWPPSKEC-WSOMLXSASA-N
XLogP4.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72562522
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69248825
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
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4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
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CID 69250325
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788370
4-[2-[(2R)-2-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 59788357) is 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(C)(c1ccc(Cl)cc1)C(O)/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is TVAYKPQWPPSKEC-WSOMLXSASA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-25(2,19-7-9-20(26)10-8-19)22(28)13-11-21-12-14-23(29)27(21)16-15-17-3-5-18(6-4-17)24(30)31/h3-11,13,21-22,28H,12,14-16H2,1-2H3,(H,30,31)/b13-11+/t21-,22?/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 441.96 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 59788357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).