[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C18H16N2O6 — CID 2508502

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O6/c1-25-16-9-5-14(6-10-16)19-17(21)12-26-18(22)11-4-13-2-7-15(8-3-13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-4+
InChIKeyHZRTXSSAIAFAMO-NYYWCZLTSA-N
MW356.33 g/mol
LogP2.80
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2508502) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2508502
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O6/c1-25-16-9-5-14(6-10-16)19-17(21)12-26-18(22)11-4-13-2-7-15(8-3-13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-4+
InChIKeyHZRTXSSAIAFAMO-NYYWCZLTSA-N
XLogP2.80
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861566
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861070
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852571
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508614
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4562896
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2508502) is [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is HZRTXSSAIAFAMO-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-25-16-9-5-14(6-10-16)19-17(21)12-26-18(22)11-4-13-2-7-15(8-3-13)20(23)24/h2-11H,12H2,1H3,(H,19,21)/b11-4+.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2508502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).