3-(1-benzamidoheptyl)-5-hydroxybenzoic acid

C21H25NO4 — CID 175424795

IUPAC3-(1-benzamidoheptyl)-5-hydroxybenzoic acid
SMILESCCCCCCC(NC(=O)c1ccccc1)c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-2-3-4-8-11-19(22-20(24)15-9-6-5-7-10-15)16-12-17(21(25)26)14-18(23)13-16/h5-7,9-10,12-14,19,23H,2-4,8,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyJSSBJUGZHDEKQK-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.53
Rot. Bonds9

About 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid

3-(1-benzamidoheptyl)-5-hydroxybenzoic acid (PubChem CID 175424795) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(1-benzamidoheptyl)-5-hydroxybenzoic acid
PubChem CID175424795
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-(1-benzamidoheptyl)-5-hydroxybenzoic acid
SMILESCCCCCCC(NC(=O)c1ccccc1)c1cc(O)cc(C(=O)O)c1
InChIInChI=1S/C21H25NO4/c1-2-3-4-8-11-19(22-20(24)15-9-6-5-7-10-15)16-12-17(21(25)26)14-18(23)13-16/h5-7,9-10,12-14,19,23H,2-4,8,11H2,1H3,(H,22,24)(H,25,26)
InChIKeyJSSBJUGZHDEKQK-UHFFFAOYSA-N
XLogP4.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
N-[7-(dimethylamino)-1-phenylheptyl]benzamide
CID 3027100
4-fluoro-N-[(1R)-1-phenylpentyl]benzamide
CID 2201408
3-fluoro-N-(1-phenylpentyl)benzamide
CID 2941019
1-phenylhexylcarbamic acid
CID 21477897
tert-butyl (2S)-2-benzamido-3-hydroxynonanoate
CID 101351639
3-hydroxy-N-(1-phenylpropyl)benzamide
CID 55057527
N-[4-(diethylamino)-4-oxo-1-phenylbutyl]benzamide
CID 101474890
N-(1-chloropentyl)benzamide
CID 154358932
N-[2-(dibutylamino)-1-phenylethyl]benzamide;hydrochloride
CID 3027044

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid?
The IUPAC name of 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid (CID 175424795) is 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid.
What is the SMILES notation for 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid?
The canonical SMILES for 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid is CCCCCCC(NC(=O)c1ccccc1)c1cc(O)cc(C(=O)O)c1.
What is the InChIKey of 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid?
The InChIKey is JSSBJUGZHDEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-4-8-11-19(22-20(24)15-9-6-5-7-10-15)16-12-17(21(25)26)14-18(23)13-16/h5-7,9-10,12-14,19,23H,2-4,8,11H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid?
3-(1-benzamidoheptyl)-5-hydroxybenzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzamidoheptyl)-5-hydroxybenzoic acid is sourced from PubChem (CID 175424795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).