2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid

C27H26N2O6 — CID 3110120

IUPAC2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C27H26N2O6/c1-2-3-6-16-35-27(34)18-12-14-20(15-13-18)28-24(30)19-8-7-9-21(17-19)29-25(31)22-10-4-5-11-23(22)26(32)33/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyLWKSSHLNCJUBSP-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.24
Rot. Bonds10

About 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid

2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid (PubChem CID 3110120) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
PubChem CID3110120
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C27H26N2O6/c1-2-3-6-16-35-27(34)18-12-14-20(15-13-18)28-24(30)19-8-7-9-21(17-19)29-25(31)22-10-4-5-11-23(22)26(32)33/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyLWKSSHLNCJUBSP-UHFFFAOYSA-N
XLogP5.24
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Naptalam
CID 8594
3'-Methylphthalanilic acid
CID 6821
Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Kartogenin
CID 2826191
2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
CID 98770
4'-(Ethoxycarbonyl)succinanilic acid
CID 350282
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264
N-(3,4-Xylyl)phthalamic acid
CID 295107
N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Butyl 4-acetamidobenzoate
CID 2298826

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid (CID 3110120) is 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid is CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is LWKSSHLNCJUBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-2-3-6-16-35-27(34)18-12-14-20(15-13-18)28-24(30)19-8-7-9-21(17-19)29-25(31)22-10-4-5-11-23(22)26(32)33/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid?
2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 474.51 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 3110120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).