2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid

C22H18ClNO3 — CID 11625092

IUPAC2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18ClNO3/c23-19-7-3-1-5-17(19)16-12-9-15(10-13-16)11-14-21(25)24-20-8-4-2-6-18(20)22(26)27/h1-10,12-13H,11,14H2,(H,24,25)(H,26,27)
InChIKeyQCINTPVMKFHWPN-UHFFFAOYSA-N
MW379.84 g/mol
LogP5.28
Rot. Bonds6

About 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11625092) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid
PubChem CID11625092
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Name2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18ClNO3/c23-19-7-3-1-5-17(19)16-12-9-15(10-13-16)11-14-21(25)24-20-8-4-2-6-18(20)22(26)27/h1-10,12-13H,11,14H2,(H,24,25)(H,26,27)
InChIKeyQCINTPVMKFHWPN-UHFFFAOYSA-N
XLogP5.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.84
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid (CID 11625092) is 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is QCINTPVMKFHWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c23-19-7-3-1-5-17(19)16-12-9-15(10-13-16)11-14-21(25)24-20-8-4-2-6-18(20)22(26)27/h1-10,12-13H,11,14H2,(H,24,25)(H,26,27).
What are the key properties of 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 379.84 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11625092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).