3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid

C16H13ClFNO3 — CID 16771773

IUPAC3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClFNO3/c17-13-8-11(18)6-7-12(13)16(22)19-14(9-15(20)21)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyJPKBNOKDICBLCO-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.42
Rot. Bonds5

About 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid

3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 16771773) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID16771773
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13ClFNO3/c17-13-8-11(18)6-7-12(13)16(22)19-14(9-15(20)21)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyJPKBNOKDICBLCO-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid (CID 16771773) is 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is JPKBNOKDICBLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c17-13-8-11(18)6-7-12(13)16(22)19-14(9-15(20)21)10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21).
What are the key properties of 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid?
3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 321.74 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 16771773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).