4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C25H26ClNO4 — CID 72562522

IUPAC4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H26ClNO4/c26-20-7-5-19(6-8-20)25(14-15-25)22(28)11-9-21-10-12-23(29)27(21)16-13-17-1-3-18(4-2-17)24(30)31/h1-9,11,21-22,28H,10,12-16H2,(H,30,31)
InChIKeyCUBKPMRCQRMQNE-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.22
Rot. Bonds8

About 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 72562522) has the molecular formula C25H26ClNO4 and a molecular weight of 439.94 g/mol. Its IUPAC name is 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID72562522
Molecular FormulaC25H26ClNO4
Molecular Weight439.94 g/mol
Exact Mass439.16
IUPAC Name4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H26ClNO4/c26-20-7-5-19(6-8-20)25(14-15-25)22(28)11-9-21-10-12-23(29)27(21)16-13-17-1-3-18(4-2-17)24(30)31/h1-9,11,21-22,28H,10,12-16H2,(H,30,31)
InChIKeyCUBKPMRCQRMQNE-UHFFFAOYSA-N
XLogP4.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.22
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-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250557
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-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250234
4-[2-[(2R)-2-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788357
4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72562482
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247869
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247871
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 72562522) is 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is CUBKPMRCQRMQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4/c26-20-7-5-19(6-8-20)25(14-15-25)22(28)11-9-21-10-12-23(29)27(21)16-13-17-1-3-18(4-2-17)24(30)31/h1-9,11,21-22,28H,10,12-16H2,(H,30,31).
What are the key properties of 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 439.94 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 72562522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).