1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid

C19H16ClF2NO4 — CID 3846029

IUPAC1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(OCc2ccc(F)cc2)CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClF2NO4/c20-15-7-12(3-6-16(15)22)18(24)23-9-14(8-17(23)19(25)26)27-10-11-1-4-13(21)5-2-11/h1-7,14,17H,8-10H2,(H,25,26)
InChIKeyACTAOUKGYZFVAQ-UHFFFAOYSA-N
MW395.79 g/mol
LogP3.50
Rot. Bonds5

About 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid

1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 3846029) has the molecular formula C19H16ClF2NO4 and a molecular weight of 395.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID3846029
Molecular FormulaC19H16ClF2NO4
Molecular Weight395.79 g/mol
Exact Mass395.07
IUPAC Name1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(OCc2ccc(F)cc2)CN1C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClF2NO4/c20-15-7-12(3-6-16(15)22)18(24)23-9-14(8-17(23)19(25)26)27-10-11-1-4-13(21)5-2-11/h1-7,14,17H,8-10H2,(H,25,26)
InChIKeyACTAOUKGYZFVAQ-UHFFFAOYSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic 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 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid (CID 3846029) is 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid is O=C(O)C1CC(OCc2ccc(F)cc2)CN1C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is ACTAOUKGYZFVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO4/c20-15-7-12(3-6-16(15)22)18(24)23-9-14(8-17(23)19(25)26)27-10-11-1-4-13(21)5-2-11/h1-7,14,17H,8-10H2,(H,25,26).
What are the key properties of 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid?
1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 395.79 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorobenzoyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3846029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).