ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate

C21H22N2O6 — CID 55563824

IUPACethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-2-28-21(25)15-11-14(12-17(13-15)23(26)27)20(24)22-16-7-9-19(10-8-16)29-18-5-3-4-6-18/h7-13,18H,2-6H2,1H3,(H,22,24)
InChIKeyYEFIQLVGLOPMFF-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.35
Rot. Bonds7

About ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 55563824) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID55563824
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O6/c1-2-28-21(25)15-11-14(12-17(13-15)23(26)27)20(24)22-16-7-9-19(10-8-16)29-18-5-3-4-6-18/h7-13,18H,2-6H2,1H3,(H,22,24)
InChIKeyYEFIQLVGLOPMFF-UHFFFAOYSA-N
XLogP4.35
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 46475321
N-(4-cyclopentyloxyphenyl)-4-ethoxybenzamide
CID 36565370
N-[(4-cyclohexyloxyphenyl)methyl]-3,5-dinitrobenzamide
CID 60615000
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate (CID 55563824) is ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(OC3CCCC3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is YEFIQLVGLOPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-2-28-21(25)15-11-14(12-17(13-15)23(26)27)20(24)22-16-7-9-19(10-8-16)29-18-5-3-4-6-18/h7-13,18H,2-6H2,1H3,(H,22,24).
What are the key properties of ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 398.42 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55563824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).