pentyl 4-[(4-hexoxybenzoyl)amino]benzoate

C25H33NO4 — CID 19170775

IUPACpentyl 4-[(4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-3-5-7-9-18-29-23-16-12-20(13-17-23)24(27)26-22-14-10-21(11-15-22)25(28)30-19-8-6-4-2/h10-17H,3-9,18-19H2,1-2H3,(H,26,27)
InChIKeyFUZDTIKXAAEDHQ-UHFFFAOYSA-N
MW411.54 g/mol
LogP6.24
Rot. Bonds13

About pentyl 4-[(4-hexoxybenzoyl)amino]benzoate

pentyl 4-[(4-hexoxybenzoyl)amino]benzoate (PubChem CID 19170775) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is pentyl 4-[(4-hexoxybenzoyl)amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[(4-hexoxybenzoyl)amino]benzoate
PubChem CID19170775
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namepentyl 4-[(4-hexoxybenzoyl)amino]benzoate
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCCCC)cc2)cc1
InChIInChI=1S/C25H33NO4/c1-3-5-7-9-18-29-23-16-12-20(13-17-23)24(27)26-22-14-10-21(11-15-22)25(28)30-19-8-6-4-2/h10-17H,3-9,18-19H2,1-2H3,(H,26,27)
InChIKeyFUZDTIKXAAEDHQ-UHFFFAOYSA-N
XLogP6.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-(4-iodophenyl)-4-pentoxybenzamide
CID 4935000
4-heptoxy-N-(4-sulfamoylphenyl)benzamide
CID 4950602
2-methoxyethyl 4-decoxybenzoate
CID 54021370
N-(4-cyanophenyl)-4-decoxybenzamide
CID 101059552
N-(4-heptoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 4951578
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
[4-[(4-decoxybenzoyl)amino]-7-oxocyclohepta-1,3,5-trien-1-yl] 4-decoxybenzoate
CID 102572532

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The IUPAC name of pentyl 4-[(4-hexoxybenzoyl)amino]benzoate (CID 19170775) is pentyl 4-[(4-hexoxybenzoyl)amino]benzoate.
What is the SMILES notation for pentyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The canonical SMILES for pentyl 4-[(4-hexoxybenzoyl)amino]benzoate is CCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)OCCCCC)cc2)cc1.
What is the InChIKey of pentyl 4-[(4-hexoxybenzoyl)amino]benzoate?
The InChIKey is FUZDTIKXAAEDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-3-5-7-9-18-29-23-16-12-20(13-17-23)24(27)26-22-14-10-21(11-15-22)25(28)30-19-8-6-4-2/h10-17H,3-9,18-19H2,1-2H3,(H,26,27).
What are the key properties of pentyl 4-[(4-hexoxybenzoyl)amino]benzoate?
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate has a molecular weight of 411.54 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(4-hexoxybenzoyl)amino]benzoate is sourced from PubChem (CID 19170775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).