[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C26H20N2O6 — CID 39114453

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O6/c1-32-23-6-4-3-5-22(23)20(17-27)15-19-9-13-24(25(16-19)33-2)34-26(29)14-10-18-7-11-21(12-8-18)28(30)31/h3-16H,1-2H3/b14-10+,20-15-
InChIKeyNGZODQSWCXHRSE-MSPZYCAZSA-N
MW456.45 g/mol
LogP5.29
Rot. Bonds8

About [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 39114453) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID39114453
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20N2O6/c1-32-23-6-4-3-5-22(23)20(17-27)15-19-9-13-24(25(16-19)33-2)34-26(29)14-10-18-7-11-21(12-8-18)28(30)31/h3-16H,1-2H3/b14-10+,20-15-
InChIKeyNGZODQSWCXHRSE-MSPZYCAZSA-N
XLogP5.29
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39114230
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 39114232
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 39114420
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
2-[3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoyloxy]benzoic acid
CID 73320084

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 39114453) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NGZODQSWCXHRSE-MSPZYCAZSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-32-23-6-4-3-5-22(23)20(17-27)15-19-9-13-24(25(16-19)33-2)34-26(29)14-10-18-7-11-21(12-8-18)28(30)31/h3-16H,1-2H3/b14-10+,20-15-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 456.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 39114453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).