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

C27H30N2O4 — CID 74222001

IUPAC5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2ccncc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-29(26(31)22-14-16-28-17-15-22)23-12-13-25(30)24(18-23)27(32)33/h8-18,30H,2-7,19H2,1H3,(H,32,33)
InChIKeyRIXMGIZYMAGYOX-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.85
Rot. Bonds11

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

5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid (PubChem CID 74222001) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid
PubChem CID74222001
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCc1ccc(CN(C(=O)c2ccncc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H30N2O4/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-29(26(31)22-14-16-28-17-15-22)23-12-13-25(30)24(18-23)27(32)33/h8-18,30H,2-7,19H2,1H3,(H,32,33)
InChIKeyRIXMGIZYMAGYOX-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid (CID 74222001) is 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid is CCCCCCCc1ccc(CN(C(=O)c2ccncc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid?
The InChIKey is RIXMGIZYMAGYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)19-29(26(31)22-14-16-28-17-15-22)23-12-13-25(30)24(18-23)27(32)33/h8-18,30H,2-7,19H2,1H3,(H,32,33).
What are the key properties of 5-[(4-heptylphenyl)methyl-(pyridine-4-carbonyl)amino]-2-hydroxybenzoic acid?
5-[(4-heptylphenyl)methyl-(pyridine-4-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-4-carbonyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 74222001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).