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

CID 853752
CID 853752
CID 5289253
CID 5289253
CID 5289255
CID 5289255
CID 5289256
CID 5289256
CID 5289257
CID 5289257
CID 135567041
CID 135567041
CID 19959069
CID 19959069
CID 20056613
CID 20056613
CID 135567040
CID 135567040
CID 10499929
CID 10499929
CID 11215638
CID 11215638
CID 11250806
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).