[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C26H24N2O7 — CID 35592151

IUPAC[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O7/c1-3-34-20-13-14-22(23(16-20)28(31)32)27-25(29)17-35-26(30)21(18-9-5-4-6-10-18)15-19-11-7-8-12-24(19)33-2/h4-16H,3,17H2,1-2H3,(H,27,29)/b21-15+
InChIKeyYJVZUFXEFWXAIJ-RCCKNPSSSA-N
MW476.49 g/mol
LogP4.72
Rot. Bonds10

About [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 35592151) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID35592151
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCCOc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H24N2O7/c1-3-34-20-13-14-22(23(16-20)28(31)32)27-25(29)17-35-26(30)21(18-9-5-4-6-10-18)15-19-11-7-8-12-24(19)33-2/h4-16H,3,17H2,1-2H3,(H,27,29)/b21-15+
InChIKeyYJVZUFXEFWXAIJ-RCCKNPSSSA-N
XLogP4.72
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 29143967
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 31143401
2-(2-acetamidophenoxy)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 7867384
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2460171
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
2-(3-acetamidophenoxy)-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 18870056
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 41073202
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 35592151) is [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is CCOc1ccc(NC(=O)COC(=O)/C(=C/c2ccccc2OC)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is YJVZUFXEFWXAIJ-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-3-34-20-13-14-22(23(16-20)28(31)32)27-25(29)17-35-26(30)21(18-9-5-4-6-10-18)15-19-11-7-8-12-24(19)33-2/h4-16H,3,17H2,1-2H3,(H,27,29)/b21-15+.
What are the key properties of [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 476.49 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 35592151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).