2-[(4-decoxyphenyl)carbamoyl]benzoic acid

C24H31NO4 — CID 51001456

IUPAC2-[(4-decoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H31NO4/c1-2-3-4-5-6-7-8-11-18-29-20-16-14-19(15-17-20)25-23(26)21-12-9-10-13-22(21)24(27)28/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,26)(H,27,28)
InChIKeyLUJAXCFMAFRXHF-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.16
Rot. Bonds13

About 2-[(4-decoxyphenyl)carbamoyl]benzoic acid

2-[(4-decoxyphenyl)carbamoyl]benzoic acid (PubChem CID 51001456) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(4-decoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-decoxyphenyl)carbamoyl]benzoic acid
PubChem CID51001456
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-[(4-decoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H31NO4/c1-2-3-4-5-6-7-8-11-18-29-20-16-14-19(15-17-20)25-23(26)21-12-9-10-13-22(21)24(27)28/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,26)(H,27,28)
InChIKeyLUJAXCFMAFRXHF-UHFFFAOYSA-N
XLogP6.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.16
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

2-hexoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958241
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 15165551
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
N-(4-hexoxyphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130457
N-(4-benzamidophenyl)-4-butoxybenzamide
CID 17235408
N-(4-pentoxyphenyl)-4-phenoxybenzamide
CID 5048433
N-(4-hexoxyphenyl)pyridine-2-carboxamide
CID 17353110
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605

Frequently Asked Questions

What is the IUPAC name of 2-[(4-decoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4-decoxyphenyl)carbamoyl]benzoic acid (CID 51001456) is 2-[(4-decoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4-decoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4-decoxyphenyl)carbamoyl]benzoic acid is CCCCCCCCCCOc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-decoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is LUJAXCFMAFRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-3-4-5-6-7-8-11-18-29-20-16-14-19(15-17-20)25-23(26)21-12-9-10-13-22(21)24(27)28/h9-10,12-17H,2-8,11,18H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(4-decoxyphenyl)carbamoyl]benzoic acid?
2-[(4-decoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 397.52 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 51001456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).