2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate

C21H22NO5- — CID 3544823

IUPAC2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C21H23NO5/c1-2-3-4-7-14-27-21(26)15-10-12-16(13-11-15)22-19(23)17-8-5-6-9-18(17)20(24)25/h5-6,8-13H,2-4,7,14H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyOHBBESDMERRCOE-UHFFFAOYSA-M
MW368.41 g/mol
LogP3.04
Rot. Bonds9

About 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate

2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate (PubChem CID 3544823) has the molecular formula C21H22NO5- and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate.

Molecular Properties

Compound Name2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
PubChem CID3544823
Molecular FormulaC21H22NO5-
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C21H23NO5/c1-2-3-4-7-14-27-21(26)15-10-12-16(13-11-15)22-19(23)17-8-5-6-9-18(17)20(24)25/h5-6,8-13H,2-4,7,14H2,1H3,(H,22,23)(H,24,25)/p-1
InChIKeyOHBBESDMERRCOE-UHFFFAOYSA-M
XLogP3.04
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)
CID 159227146
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
diethyl-methyl-[2-[4-[(2-undecoxybenzoyl)amino]benzoyl]oxyethyl]azanium
CID 154676358
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
diethyl-[2-[4-[(2-hexoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium;methanol
CID 154676436
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
diethyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676643
diethyl-[2-[4-[(2-heptoxybenzoyl)amino]benzoyl]oxyethyl]-pentylazanium
CID 154676452
diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;methane;bromide
CID 159004391
2-(1-propylpyrrolidin-1-ium-1-yl)ethyl 4-[(2-octoxybenzoyl)amino]benzoate
CID 154676533

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate?
The IUPAC name of 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate (CID 3544823) is 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate.
What is the SMILES notation for 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate?
The canonical SMILES for 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate?
The InChIKey is OHBBESDMERRCOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23NO5/c1-2-3-4-7-14-27-21(26)15-10-12-16(13-11-15)22-19(23)17-8-5-6-9-18(17)20(24)25/h5-6,8-13H,2-4,7,14H2,1H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate?
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate is sourced from PubChem (CID 3544823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).