2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid

C29H25NO3 — CID 10296681

IUPAC2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid
SMILESCC(C(=O)Nc1ccccc1Cc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO3/c1-20(21-15-17-23(18-16-21)22-9-3-2-4-10-22)28(31)30-27-14-8-6-12-25(27)19-24-11-5-7-13-26(24)29(32)33/h2-18,20H,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyLXRLDTIBWVRJAS-UHFFFAOYSA-N
MW435.52 g/mol
LogP6.38
Rot. Bonds7

About 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid

2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid (PubChem CID 10296681) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid
PubChem CID10296681
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid
SMILESCC(C(=O)Nc1ccccc1Cc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25NO3/c1-20(21-15-17-23(18-16-21)22-9-3-2-4-10-22)28(31)30-27-14-8-6-12-25(27)19-24-11-5-7-13-26(24)29(32)33/h2-18,20H,19H2,1H3,(H,30,31)(H,32,33)
InChIKeyLXRLDTIBWVRJAS-UHFFFAOYSA-N
XLogP6.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
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CID 174471570
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
CID 175832726
methyl 2-(2-phenylpropanoylamino)benzoate
CID 68817246
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N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
N-(2-chlorophenyl)-2-phenylpropanamide
CID 70678301
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[[(1R)-1-(4-phenylphenyl)ethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 51624224
N-(2-ethylphenyl)-2-(4-phenylphenoxy)propanamide
CID 19191511
3-(4-phenylphenyl)butan-2-one
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(2S)-2-amino-N-(2-benzylphenyl)propanamide
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CID 103258886

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid (CID 10296681) is 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid is CC(C(=O)Nc1ccccc1Cc1ccccc1C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid?
The InChIKey is LXRLDTIBWVRJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO3/c1-20(21-15-17-23(18-16-21)22-9-3-2-4-10-22)28(31)30-27-14-8-6-12-25(27)19-24-11-5-7-13-26(24)29(32)33/h2-18,20H,19H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid?
2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid is sourced from PubChem (CID 10296681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).