5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid

C27H30N2O4 — CID 74222000

IUPAC5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)19-29(26(31)22-9-7-16-28-18-22)23-14-15-25(30)24(17-23)27(32)33/h7,9-18,30H,2-6,8,19H2,1H3,(H,32,33)
InChIKeyNNZURDUVWJOTFA-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.85
Rot. Bonds11

About 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid

5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid (PubChem CID 74222000) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
PubChem CID74222000
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)19-29(26(31)22-9-7-16-28-18-22)23-14-15-25(30)24(17-23)27(32)33/h7,9-18,30H,2-6,8,19H2,1H3,(H,32,33)
InChIKeyNNZURDUVWJOTFA-UHFFFAOYSA-N
XLogP5.85
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-(1H-pyrrol-1-yl)benzoic acid
CID 853752
N-[4-({4-[5-(4,4-Dimethylpiperidin-1-YL)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289253
N-[4-({4-[5-(Dimethylamino)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289255
N-(4-{[4-(2-Hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino}azepan-3-YL)isonicotinamide
CID 5289256
N-[4-({4-[5-(3,3-Dimethylpiperidin-1-YL)-2-hydroxybenzoyl]benzoyl}amino)azepan-3-YL]isonicotinamide
CID 5289257
2-[5-[(4-Hydroxyphenyl)carbonylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567041
1-(4-Hydroxy-2-methyl-phenyl)-4-oxo-7-pyridin-4-yl-1,4-dihydro-quinoline-3-carboxylic acid amide
CID 19959069
Nicotine salicylate
CID 20056613
2-(5-Acetamido-2-Oxidanyl-Phenyl)pyridine-4-Carboxylic Acid
CID 135567040
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-N-(2-pyridin-2-yl-ethyl)-benzamide
CID 10499929
N-[(3R,4R)-4-[[4-[5-(dimethylamino)-2-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11215638
N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-ylbenzoyl)benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide;trihydrochloride
CID 11250806

Frequently Asked Questions

What is the IUPAC name of 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid (CID 74222000) is 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid is CCCCCCCc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The InChIKey is NNZURDUVWJOTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-3-4-5-6-8-20-10-12-21(13-11-20)19-29(26(31)22-9-7-16-28-18-22)23-14-15-25(30)24(17-23)27(32)33/h7,9-18,30H,2-6,8,19H2,1H3,(H,32,33).
What are the key properties of 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-heptylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 74222000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).