ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate

C21H22N2O7 — CID 48587625

IUPACethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)CC(NC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H22N2O7/c1-3-29-19(24)13-18(14-8-6-5-7-9-14)22-20(25)15-10-16(21(26)30-4-2)12-17(11-15)23(27)28/h5-12,18H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyZJZCHEVQETXSKC-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.20
Rot. Bonds9

About ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate (PubChem CID 48587625) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
PubChem CID48587625
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Nameethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)CC(NC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H22N2O7/c1-3-29-19(24)13-18(14-8-6-5-7-9-14)22-20(25)15-10-16(21(26)30-4-2)12-17(11-15)23(27)28/h5-12,18H,3-4,13H2,1-2H3,(H,22,25)
InChIKeyZJZCHEVQETXSKC-UHFFFAOYSA-N
XLogP3.20
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(2,5-dihydroxypyrrol-1-yl) 3-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 91397325
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate (CID 48587625) is ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)CC(NC(=O)c1cc(C(=O)OCC)cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is ZJZCHEVQETXSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-3-29-19(24)13-18(14-8-6-5-7-9-14)22-20(25)15-10-16(21(26)30-4-2)12-17(11-15)23(27)28/h5-12,18H,3-4,13H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 414.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 48587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).