ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate

C20H18ClN3O7 — CID 22748206

IUPACethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate
SMILESCCOC(=O)/N=C(\c1ccc([N+](=O)[O-])cc1)N(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O7/c1-3-30-19(26)22-17(13-7-11-16(12-8-13)24(28)29)23(20(27)31-4-2)18(25)14-5-9-15(21)10-6-14/h5-12H,3-4H2,1-2H3/b22-17+
InChIKeyFRLFMJFJHSHXFX-OQKWZONESA-N
MW447.83 g/mol
LogP4.45
Rot. Bonds5

About ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate

ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate (PubChem CID 22748206) has the molecular formula C20H18ClN3O7 and a molecular weight of 447.83 g/mol. Its IUPAC name is ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate
PubChem CID22748206
Molecular FormulaC20H18ClN3O7
Molecular Weight447.83 g/mol
Exact Mass447.08
IUPAC Nameethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate
SMILESCCOC(=O)/N=C(\c1ccc([N+](=O)[O-])cc1)N(C(=O)OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O7/c1-3-30-19(26)22-17(13-7-11-16(12-8-13)24(28)29)23(20(27)31-4-2)18(25)14-5-9-15(21)10-6-14/h5-12H,3-4H2,1-2H3/b22-17+
InChIKeyFRLFMJFJHSHXFX-OQKWZONESA-N
XLogP4.45
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
CID 135033411
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
CID 10548399
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
1-chloro-4-nitrobenzene;ethane
CID 90737802
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
CID 15415156

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The IUPAC name of ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate (CID 22748206) is ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The canonical SMILES for ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate is CCOC(=O)/N=C(\c1ccc([N+](=O)[O-])cc1)N(C(=O)OCC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate?
The InChIKey is FRLFMJFJHSHXFX-OQKWZONESA-N. The full InChI is InChI=1S/C20H18ClN3O7/c1-3-30-19(26)22-17(13-7-11-16(12-8-13)24(28)29)23(20(27)31-4-2)18(25)14-5-9-15(21)10-6-14/h5-12H,3-4H2,1-2H3/b22-17+.
What are the key properties of ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate?
ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate has a molecular weight of 447.83 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chlorobenzoyl)-N-[(E)-N-ethoxycarbonyl-C-(4-nitrophenyl)carbonimidoyl]carbamate is sourced from PubChem (CID 22748206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).