4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

About 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 69250234) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name	4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID	69250234
Molecular Formula	C28H33NO4
Molecular Weight	447.58 g/mol
Exact Mass	447.24
IUPAC Name	4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILES	Cc1ccc(C2([C@H](O)C=C[C@H]3CCC(=O)N3CCc3ccc(C(=O)O)cc3)CCCC2)cc1
InChI	InChI=1S/C28H33NO4/c1-20-4-10-23(11-5-20)28(17-2-3-18-28)25(30)14-12-24-13-15-26(31)29(24)19-16-21-6-8-22(9-7-21)27(32)33/h4-12,14,24-25,30H,2-3,13,15-19H2,1H3,(H,32,33)/t24-,25+/m0/s1
InChIKey	KNPYIQHNLBRNBX-LOSJGSFVSA-N
XLogP	4.66
TPSA	77.84 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 69250234) is 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is Cc1ccc(C2([C@H](O)C=C[C@H]3CCC(=O)N3CCc3ccc(C(=O)O)cc3)CCCC2)cc1.

What is the InChIKey of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

The InChIKey is KNPYIQHNLBRNBX-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H33NO4/c1-20-4-10-23(11-5-20)28(17-2-3-18-28)25(30)14-12-24-13-15-26(31)29(24)19-16-21-6-8-22(9-7-21)27(32)33/h4-12,14,24-25,30H,2-3,13,15-19H2,1H3,(H,32,33)/t24-,25+/m0/s1.

What are the key properties of 4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?

4-[2-[(2R)-2-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.66, 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-[(3R)-3-hydroxy-3-[1-(4-methylphenyl)cyclopentyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69250234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).