4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid

C30H35NO4 — CID 70973651

IUPAC4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C30H35NO4/c1-5-6-7-21-8-12-23(13-9-21)24-14-10-22(11-15-24)20-31(28(33)19-30(2,3)4)25-16-17-26(29(34)35)27(32)18-25/h8-18,32H,5-7,19-20H2,1-4H3,(H,34,35)
InChIKeyNNWPZFXLYDXVAL-UHFFFAOYSA-N
MW473.61 g/mol
LogP7.07
Rot. Bonds9

About 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid

4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid (PubChem CID 70973651) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
PubChem CID70973651
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid
SMILESCCCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1
InChIInChI=1S/C30H35NO4/c1-5-6-7-21-8-12-23(13-9-21)24-14-10-22(11-15-24)20-31(28(33)19-30(2,3)4)25-16-17-26(29(34)35)27(32)18-25/h8-18,32H,5-7,19-20H2,1-4H3,(H,34,35)
InChIKeyNNWPZFXLYDXVAL-UHFFFAOYSA-N
XLogP7.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-butyl-2-hydroxybenzoic acid
CID 14895249
4-[4-ethylheptanoyl-[(4-methylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 142994765
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
5-[[[4-(4-butylphenyl)phenyl]methyl-(3-cyclopentylpropanoyl)amino]methyl]-2-hydroxybenzoic acid
CID 70973667
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
2-carboxy-5-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]phenolate;methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium
CID 157298219
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
2-[N-[(4-butylphenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetic acid
CID 66961321
N-[4-[4-(N-acetyl-4-butylanilino)phenyl]phenyl]-N-(4-butylphenyl)acetamide
CID 58250843
4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 123219716

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid (CID 70973651) is 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid is CCCCc1ccc(-c2ccc(CN(C(=O)CC(C)(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid?
The InChIKey is NNWPZFXLYDXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-6-7-21-8-12-23(13-9-21)24-14-10-22(11-15-24)20-31(28(33)19-30(2,3)4)25-16-17-26(29(34)35)27(32)18-25/h8-18,32H,5-7,19-20H2,1-4H3,(H,34,35).
What are the key properties of 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid?
4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid has a molecular weight of 473.61 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-butylphenyl)phenyl]methyl-(3,3-dimethylbutanoyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 70973651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).