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

C27H31NO4 — CID 72562482

IUPAC4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C27H31NO4/c29-24(27(16-4-17-27)19-21-5-2-1-3-6-21)13-11-23-12-14-25(30)28(23)18-15-20-7-9-22(10-8-20)26(31)32/h1-3,5-11,13,23-24,29H,4,12,14-19H2,(H,31,32)
InChIKeyIOQPNEKGZCLXIT-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.25
Rot. Bonds9

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

4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 72562482) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID72562482
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C27H31NO4/c29-24(27(16-4-17-27)19-21-5-2-1-3-6-21)13-11-23-12-14-25(30)28(23)18-15-20-7-9-22(10-8-20)26(31)32/h1-3,5-11,13,23-24,29H,4,12,14-19H2,(H,31,32)
InChIKeyIOQPNEKGZCLXIT-UHFFFAOYSA-N
XLogP4.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.25
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,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-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
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,3S)-3-[1-(4-chlorophenyl)cyclopentyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250557
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-[(3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 118691999
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90987104
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 72562482) is 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)C2(Cc3ccccc3)CCC2)cc1.
What is the InChIKey of 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is IOQPNEKGZCLXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c29-24(27(16-4-17-27)19-21-5-2-1-3-6-21)13-11-23-12-14-25(30)28(23)18-15-20-7-9-22(10-8-20)26(31)32/h1-3,5-11,13,23-24,29H,4,12,14-19H2,(H,31,32).
What are the key properties of 4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[2-[3-(1-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.25, 9 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-benzylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 72562482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).