5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid

C28H31NO4 — CID 74221914

IUPAC5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C28H31NO4/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)20-29(27(31)23-11-8-6-9-12-23)24-17-18-26(30)25(19-24)28(32)33/h6,8-9,11-19,30H,2-5,7,10,20H2,1H3,(H,32,33)
InChIKeyLQDGTYLTHOBMHL-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.45
Rot. Bonds11

About 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid

5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 74221914) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID74221914
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C28H31NO4/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)20-29(27(31)23-11-8-6-9-12-23)24-17-18-26(30)25(19-24)28(32)33/h6,8-9,11-19,30H,2-5,7,10,20H2,1H3,(H,32,33)
InChIKeyLQDGTYLTHOBMHL-UHFFFAOYSA-N
XLogP6.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]benzamide
CID 144619615
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 11477254
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
calcium;hydride;2-hydroxybenzoic acid;4-octadecylphenol
CID 174944972
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
N-benzyl-N-(4-octylphenyl)prop-2-enamide
CID 156703845
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
N-(2,2-dimethyl-4-oxo-1,3-benzodioxin-6-yl)-4-heptyl-N-[[4-(4-methylphenyl)phenyl]methyl]benzamide
CID 142994795

Frequently Asked Questions

What is the IUPAC name of 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 74221914) is 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid is CCCCCCCc1ccc(CN(C(=O)c2ccccc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is LQDGTYLTHOBMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-3-4-5-7-10-21-13-15-22(16-14-21)20-29(27(31)23-11-8-6-9-12-23)24-17-18-26(30)25(19-24)28(32)33/h6,8-9,11-19,30H,2-5,7,10,20H2,1H3,(H,32,33).
What are the key properties of 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid?
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 445.56 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 74221914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).