4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C23H23ClFNO4 — CID 10048415

IUPAC4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H23ClFNO4/c24-20-14-16(3-9-21(20)25)13-19(27)8-6-18-7-10-22(28)26(18)12-11-15-1-4-17(5-2-15)23(29)30/h1-6,8-9,14,18-19,27H,7,10-13H2,(H,29,30)/b8-6+/t18-,19+/m0/s1
InChIKeyOOBODAWOZYNQFD-NFQYPQQASA-N
MW431.89 g/mol
LogP3.87
Rot. Bonds8

About 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10048415) has the molecular formula C23H23ClFNO4 and a molecular weight of 431.89 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID10048415
Molecular FormulaC23H23ClFNO4
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C23H23ClFNO4/c24-20-14-16(3-9-21(20)25)13-19(27)8-6-18-7-10-22(28)26(18)12-11-15-1-4-17(5-2-15)23(29)30/h1-6,8-9,14,18-19,27H,7,10-13H2,(H,29,30)/b8-6+/t18-,19+/m0/s1
InChIKeyOOBODAWOZYNQFD-NFQYPQQASA-N
XLogP3.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 10048415) is 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-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)Cc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is OOBODAWOZYNQFD-NFQYPQQASA-N. The full InChI is InChI=1S/C23H23ClFNO4/c24-20-14-16(3-9-21(20)25)13-19(27)8-6-18-7-10-22(28)26(18)12-11-15-1-4-17(5-2-15)23(29)30/h1-6,8-9,14,18-19,27H,7,10-13H2,(H,29,30)/b8-6+/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(E,3S)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 431.89 g/mol, XLogP of 3.87, 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)-4-(3-chloro-4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10048415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).