3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid

C25H25NO4 — CID 57438312

IUPAC3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
SMILESCC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C(=O)O)c3)cc2)c(C)c1O
InChIInChI=1S/C25H25NO4/c1-16-23(12-11-22(17(2)27)24(16)28)26(3)15-19-9-7-18(8-10-19)13-20-5-4-6-21(14-20)25(29)30/h4-12,14,28H,13,15H2,1-3H3,(H,29,30)
InChIKeyTVNZILCVCRIXQE-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.83
Rot. Bonds7

About 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid (PubChem CID 57438312) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
PubChem CID57438312
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid
SMILESCC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C(=O)O)c3)cc2)c(C)c1O
InChIInChI=1S/C25H25NO4/c1-16-23(12-11-22(17(2)27)24(16)28)26(3)15-19-9-7-18(8-10-19)13-20-5-4-6-21(14-20)25(29)30/h4-12,14,28H,13,15H2,1-3H3,(H,29,30)
InChIKeyTVNZILCVCRIXQE-UHFFFAOYSA-N
XLogP4.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
CID 57438310
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699502
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052954
3-[2-[[2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetyl]amino]-2-iminoethyl]benzoic acid
CID 163653020
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[(2,3,5,6-tetramethylphenyl)methyl]benzoic acid
CID 116927130
1-(2,4-dibenzylphenyl)ethanone
CID 70182248
3-[[methyl-[6-oxo-2-(trifluoromethyl)-1H-pyridin-3-yl]amino]methyl]benzoic acid
CID 174999413

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid (CID 57438312) is 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid is CC(=O)c1ccc(N(C)Cc2ccc(Cc3cccc(C(=O)O)c3)cc2)c(C)c1O.
What is the InChIKey of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid?
The InChIKey is TVNZILCVCRIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-23(12-11-22(17(2)27)24(16)28)26(3)15-19-9-7-18(8-10-19)13-20-5-4-6-21(14-20)25(29)30/h4-12,14,28H,13,15H2,1-3H3,(H,29,30).
What are the key properties of 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid?
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 57438312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).