2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid

C35H37NO4 — CID 23017596

IUPAC2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid
SMILESCc1cc(C)cc(C(CC(C)C)C(=O)Nc2cc(COc3ccccc3)ccc2Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C35H37NO4/c1-23(2)16-32(29-18-24(3)17-25(4)19-29)34(37)36-33-20-26(22-40-30-11-6-5-7-12-30)14-15-28(33)21-27-10-8-9-13-31(27)35(38)39/h5-15,17-20,23,32H,16,21-22H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyRVYORWAPMLTYIL-UHFFFAOYSA-N
MW535.68 g/mol
LogP7.94
Rot. Bonds11

About 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid

2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid (PubChem CID 23017596) has the molecular formula C35H37NO4 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid
PubChem CID23017596
Molecular FormulaC35H37NO4
Molecular Weight535.68 g/mol
Exact Mass535.27
IUPAC Name2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid
SMILESCc1cc(C)cc(C(CC(C)C)C(=O)Nc2cc(COc3ccccc3)ccc2Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C35H37NO4/c1-23(2)16-32(29-18-24(3)17-25(4)19-29)34(37)36-33-20-26(22-40-30-11-6-5-7-12-30)14-15-28(33)21-27-10-8-9-13-31(27)35(38)39/h5-15,17-20,23,32H,16,21-22H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyRVYORWAPMLTYIL-UHFFFAOYSA-N
XLogP7.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-naphthalen-1-ylpropanoylamino)-4-(pyridin-3-yloxymethyl)phenyl]methyl]benzoic acid
CID 23017064
N-[2-[(2-methylphenyl)methyl]phenyl]-2-(3-phenylmethoxyphenyl)propanamide
CID 142081798
2-[[4-[[2-(2-phenylpropanoylamino)phenoxy]methyl]phenyl]methyl]benzoic acid
CID 174471570
N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-[(4-phenylmethoxyphenyl)methoxy]benzamide
CID 141063892
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
2-chloro-5-(phenoxymethyl)benzoic acid
CID 117221772
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
4-[(2-carboxyphenyl)methyl]-3-(methoxyamino)benzoic acid
CID 143817670
2-bromo-5-(phenoxymethyl)benzoic acid
CID 117221773
2-[[2-[2-(4-phenylphenyl)propanoylamino]phenyl]methyl]benzoic acid
CID 10296681
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
(2S)-2-amino-4-methyl-N-[2-methyl-3-(phenoxymethyl)phenyl]pentanamide;hydrochloride
CID 119810569

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid (CID 23017596) is 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid is Cc1cc(C)cc(C(CC(C)C)C(=O)Nc2cc(COc3ccccc3)ccc2Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid?
The InChIKey is RVYORWAPMLTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO4/c1-23(2)16-32(29-18-24(3)17-25(4)19-29)34(37)36-33-20-26(22-40-30-11-6-5-7-12-30)14-15-28(33)21-27-10-8-9-13-31(27)35(38)39/h5-15,17-20,23,32H,16,21-22H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid?
2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid has a molecular weight of 535.68 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(3,5-dimethylphenyl)-4-methylpentanoyl]amino]-4-(phenoxymethyl)phenyl]methyl]benzoic acid is sourced from PubChem (CID 23017596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).