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

C22H18ClNO4 — CID 11560300

IUPAC2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18ClNO4/c23-19-13-16(25)10-11-17(19)15-8-5-14(6-9-15)7-12-21(26)24-20-4-2-1-3-18(20)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28)
InChIKeyIGQQDBCXUBUFTM-UHFFFAOYSA-N
MW395.84 g/mol
LogP4.98
Rot. Bonds6

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

2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid (PubChem CID 11560300) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
PubChem CID11560300
Molecular FormulaC22H18ClNO4
Molecular Weight395.84 g/mol
Exact Mass395.09
IUPAC Name2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H18ClNO4/c23-19-13-16(25)10-11-17(19)15-8-5-14(6-9-15)7-12-21(26)24-20-4-2-1-3-18(20)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28)
InChIKeyIGQQDBCXUBUFTM-UHFFFAOYSA-N
XLogP4.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid (CID 11560300) is 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
The InChIKey is IGQQDBCXUBUFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-19-13-16(25)10-11-17(19)15-8-5-14(6-9-15)7-12-21(26)24-20-4-2-1-3-18(20)22(27)28/h1-6,8-11,13,25H,7,12H2,(H,24,26)(H,27,28).
What are the key properties of 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid has a molecular weight of 395.84 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chloro-4-hydroxyphenyl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 11560300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).