ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate

C22H24N4O8 — CID 15415156

IUPACethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
SMILESCCOC(=O)N(C/C=C/CN(C(=O)OCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O8/c1-3-33-21(27)23(17-7-11-19(12-8-17)25(29)30)15-5-6-16-24(22(28)34-4-2)18-9-13-20(14-10-18)26(31)32/h5-14H,3-4,15-16H2,1-2H3/b6-5+
InChIKeyLVRSSWLOTAEBON-AATRIKPKSA-N
MW472.45 g/mol
LogP4.69
Rot. Bonds10

About ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate

ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate (PubChem CID 15415156) has the molecular formula C22H24N4O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
PubChem CID15415156
Molecular FormulaC22H24N4O8
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Nameethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate
SMILESCCOC(=O)N(C/C=C/CN(C(=O)OCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H24N4O8/c1-3-33-21(27)23(17-7-11-19(12-8-17)25(29)30)15-5-6-16-24(22(28)34-4-2)18-9-13-20(14-10-18)26(31)32/h5-14H,3-4,15-16H2,1-2H3/b6-5+
InChIKeyLVRSSWLOTAEBON-AATRIKPKSA-N
XLogP4.69
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(4-nitrophenyl)methyl]-N-(sulfonylmethyl)carbamate
CID 57361071
ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
CID 135033411
ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
ethyl 4-[2-(N-methyl-4-nitroanilino)-2-oxoethoxy]benzoate
CID 42156725
methyl 4-[[4-[[4-[(4-nitrobenzoyl)-propylamino]benzoyl]-propylamino]benzoyl]-propylamino]benzoate
CID 132533382
1-(2-aminoethyl)-1-(4-nitrophenyl)urea
CID 53435798
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate?
The IUPAC name of ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate (CID 15415156) is ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate.
What is the SMILES notation for ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate?
The canonical SMILES for ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate is CCOC(=O)N(C/C=C/CN(C(=O)OCC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate?
The InChIKey is LVRSSWLOTAEBON-AATRIKPKSA-N. The full InChI is InChI=1S/C22H24N4O8/c1-3-33-21(27)23(17-7-11-19(12-8-17)25(29)30)15-5-6-16-24(22(28)34-4-2)18-9-13-20(14-10-18)26(31)32/h5-14H,3-4,15-16H2,1-2H3/b6-5+.
What are the key properties of ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate?
ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate has a molecular weight of 472.45 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-4-(N-ethoxycarbonyl-4-nitroanilino)but-2-enyl]-N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 15415156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).