2-[(3-undecoxyphenyl)carbamoyl]benzoic acid

C25H33NO4 — CID 51001454

IUPAC2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCOc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-12-18-30-21-15-13-14-20(19-21)26-24(27)22-16-10-11-17-23(22)25(28)29/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,26,27)(H,28,29)
InChIKeyCMBUECUWZIBWPI-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.55
Rot. Bonds14

About 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid

2-[(3-undecoxyphenyl)carbamoyl]benzoic acid (PubChem CID 51001454) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
PubChem CID51001454
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCOc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-12-18-30-21-15-13-14-20(19-21)26-24(27)22-16-10-11-17-23(22)25(28)29/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,26,27)(H,28,29)
InChIKeyCMBUECUWZIBWPI-UHFFFAOYSA-N
XLogP6.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.55
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-anilino-N-(3-hexoxyphenyl)benzamide
CID 54784866
2-fluoro-N-(3-hexoxyphenyl)benzamide
CID 17094825
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
2-hexoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 17086084
N-(3-hexoxyphenyl)-2-(3-methylbutoxy)benzamide
CID 17094817
N-(3-hexoxyphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130484
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
2-hexoxy-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079617
2-[[3-(2-methoxy-2-oxoethoxy)phenyl]carbamoyl]benzoic acid
CID 17359941

Frequently Asked Questions

What is the IUPAC name of 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid (CID 51001454) is 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid is CCCCCCCCCCCOc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is CMBUECUWZIBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-2-3-4-5-6-7-8-9-12-18-30-21-15-13-14-20(19-21)26-24(27)22-16-10-11-17-23(22)25(28)29/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid?
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 411.54 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-undecoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 51001454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).