3-[(4-hexoxybenzoyl)amino]benzoic acid

C20H23NO4 — CID 45425945

IUPAC3-[(4-hexoxybenzoyl)amino]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4/c1-2-3-4-5-13-25-18-11-9-15(10-12-18)19(22)21-17-8-6-7-16(14-17)20(23)24/h6-12,14H,2-5,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyZFVZRCZWPPDADJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.60
Rot. Bonds9

About 3-[(4-hexoxybenzoyl)amino]benzoic acid

3-[(4-hexoxybenzoyl)amino]benzoic acid (PubChem CID 45425945) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[(4-hexoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-hexoxybenzoyl)amino]benzoic acid
PubChem CID45425945
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[(4-hexoxybenzoyl)amino]benzoic acid
SMILESCCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4/c1-2-3-4-5-13-25-18-11-9-15(10-12-18)19(22)21-17-8-6-7-16(14-17)20(23)24/h6-12,14H,2-5,13H2,1H3,(H,21,22)(H,23,24)
InChIKeyZFVZRCZWPPDADJ-UHFFFAOYSA-N
XLogP4.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
3-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17222708
N-butyl-3-[(4-heptoxybenzoyl)amino]benzamide
CID 17196990
3-[(4-hexoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167860
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
4-hexoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168496
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
4-decoxy-N-[3-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]benzamide
CID 170861981
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hexoxybenzoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-hexoxybenzoyl)amino]benzoic acid (CID 45425945) is 3-[(4-hexoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-hexoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-hexoxybenzoyl)amino]benzoic acid is CCCCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-hexoxybenzoyl)amino]benzoic acid?
The InChIKey is ZFVZRCZWPPDADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-3-4-5-13-25-18-11-9-15(10-12-18)19(22)21-17-8-6-7-16(14-17)20(23)24/h6-12,14H,2-5,13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(4-hexoxybenzoyl)amino]benzoic acid?
3-[(4-hexoxybenzoyl)amino]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hexoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 45425945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).