(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C17H13FN2O4 — CID 2226560

IUPAC(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H13FN2O4/c1-23-16-8-12(15(20(21)22)9-17(16)24-2)6-13(10-19)11-4-3-5-14(18)7-11/h3-9H,1-2H3/b13-6-
InChIKeyUDVOPNOVSOSSBW-MLPAPPSSSA-N
MW328.30 g/mol
LogP3.82
Rot. Bonds5

About (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 2226560) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID2226560
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H13FN2O4/c1-23-16-8-12(15(20(21)22)9-17(16)24-2)6-13(10-19)11-4-3-5-14(18)7-11/h3-9H,1-2H3/b13-6-
InChIKeyUDVOPNOVSOSSBW-MLPAPPSSSA-N
XLogP3.82
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2226559
(Z)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 1252441
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-methylphenyl)prop-2-enenitrile
CID 6240715
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398221
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(Z)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 112720399
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 2226560) is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is UDVOPNOVSOSSBW-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-23-16-8-12(15(20(21)22)9-17(16)24-2)6-13(10-19)11-4-3-5-14(18)7-11/h3-9H,1-2H3/b13-6-.
What are the key properties of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 328.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2226560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).