5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid

C30H32N2O4 — CID 11477254

IUPAC5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C30H32N2O4/c1-2-3-4-5-6-7-8-9-11-23-13-15-24(16-14-23)22-32(29(34)25-12-10-19-31-21-25)26-17-18-28(33)27(20-26)30(35)36/h10,12-21,33H,2-8,22H2,1H3,(H,35,36)
InChIKeySOLWOXHSGLFPHJ-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.43
Rot. Bonds11

About 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid

5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid (PubChem CID 11477254) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
PubChem CID11477254
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid
SMILESCCCCCCCCC#Cc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1
InChIInChI=1S/C30H32N2O4/c1-2-3-4-5-6-7-8-9-11-23-13-15-24(16-14-23)22-32(29(34)25-12-10-19-31-21-25)26-17-18-28(33)27(20-26)30(35)36/h10,12-21,33H,2-8,22H2,1H3,(H,35,36)
InChIKeySOLWOXHSGLFPHJ-UHFFFAOYSA-N
XLogP6.43
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-dec-1-ynylphenyl)methyl-(2-phenoxyacetyl)amino]-2-hydroxybenzoic acid
CID 11318246
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
CID 74221914
5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(7-carboxyheptanoyl)amino]-2-hydroxybenzoic acid
CID 11341912
N-benzyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756627
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]benzamide
CID 144619615
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
N-(3,5-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360894
N-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 110360828
N-(3-formyl-4-hydroxyphenyl)-N-[(4-heptylphenyl)methyl]-4-phenoxybenzamide
CID 144619655
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
5-[hexyl-[[4-[2-(4-propylphenyl)ethynyl]phenyl]methyl]amino]-2-hydroxybenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 11607133

Frequently Asked Questions

What is the IUPAC name of 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid (CID 11477254) is 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid is CCCCCCCCC#Cc1ccc(CN(C(=O)c2cccnc2)c2ccc(O)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
The InChIKey is SOLWOXHSGLFPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-2-3-4-5-6-7-8-9-11-23-13-15-24(16-14-23)22-32(29(34)25-12-10-19-31-21-25)26-17-18-28(33)27(20-26)30(35)36/h10,12-21,33H,2-8,22H2,1H3,(H,35,36).
What are the key properties of 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid?
5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-dec-1-ynylphenyl)methyl-(pyridine-3-carbonyl)amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 11477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).