4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C26H28ClNO4 — CID 69248825

IUPAC4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@H](O)C2(c3ccc(Cl)cc3)CCC2)cc1
InChIInChI=1S/C26H28ClNO4/c27-21-8-6-20(7-9-21)26(15-1-16-26)23(29)12-10-22-11-13-24(30)28(22)17-14-18-2-4-19(5-3-18)25(31)32/h2-10,12,22-23,29H,1,11,13-17H2,(H,31,32)/b12-10+/t22-,23-/m0/s1
InChIKeyXBDHODCTYOZZNA-XPHCTPJTSA-N
MW453.97 g/mol
LogP4.61
Rot. Bonds8

About 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 69248825) has the molecular formula C26H28ClNO4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID69248825
Molecular FormulaC26H28ClNO4
Molecular Weight453.97 g/mol
Exact Mass453.17
IUPAC Name4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@H](O)C2(c3ccc(Cl)cc3)CCC2)cc1
InChIInChI=1S/C26H28ClNO4/c27-21-8-6-20(7-9-21)26(15-1-16-26)23(29)12-10-22-11-13-24(30)28(22)17-14-18-2-4-19(5-3-18)25(31)32/h2-10,12,22-23,29H,1,11,13-17H2,(H,31,32)/b12-10+/t22-,23-/m0/s1
InChIKeyXBDHODCTYOZZNA-XPHCTPJTSA-N
XLogP4.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.61
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-[2-[3-[1-(4-chlorophenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 72562522
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-[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-[(E)-4-(4-chlorophenyl)-3-hydroxy-4-methylpent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788357
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
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-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(4S)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 90987104

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 69248825) is 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@H](O)C2(c3ccc(Cl)cc3)CCC2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is XBDHODCTYOZZNA-XPHCTPJTSA-N. The full InChI is InChI=1S/C26H28ClNO4/c27-21-8-6-20(7-9-21)26(15-1-16-26)23(29)12-10-22-11-13-24(30)28(22)17-14-18-2-4-19(5-3-18)25(31)32/h2-10,12,22-23,29H,1,11,13-17H2,(H,31,32)/b12-10+/t22-,23-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 453.97 g/mol, XLogP of 4.61, 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,3S)-3-[1-(4-chlorophenyl)cyclobutyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 69248825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).