2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid

C23H21NO3 — CID 162665828

IUPAC2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid
SMILESCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-22(25)24(19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)23(26)27/h3-15H,2,16H2,1H3,(H,26,27)
InChIKeyKWVCUSRSWTXHMV-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.99
Rot. Bonds6

About 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid

2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 162665828) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid
PubChem CID162665828
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid
SMILESCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c1-2-22(25)24(19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)23(26)27/h3-15H,2,16H2,1H3,(H,26,27)
InChIKeyKWVCUSRSWTXHMV-UHFFFAOYSA-N
XLogP4.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid (CID 162665828) is 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid is CCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is KWVCUSRSWTXHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-2-22(25)24(19-8-4-3-5-9-19)16-17-12-14-18(15-13-17)20-10-6-7-11-21(20)23(26)27/h3-15H,2,16H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-propanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162665828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).