(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C19H18N2O4 — CID 966542

IUPAC(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C19H18N2O4/c1-3-24-18-10-5-14(12-19(18)25-4-2)11-16(13-20)15-6-8-17(9-7-15)21(22)23/h5-12H,3-4H2,1-2H3/b16-11-
InChIKeyQOVPYAMOYXPHCH-WJDWOHSUSA-N
MW338.36 g/mol
LogP4.46
Rot. Bonds7

About (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 966542) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID966542
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C19H18N2O4/c1-3-24-18-10-5-14(12-19(18)25-4-2)11-16(13-20)15-6-8-17(9-7-15)21(22)23/h5-12H,3-4H2,1-2H3/b16-11-
InChIKeyQOVPYAMOYXPHCH-WJDWOHSUSA-N
XLogP4.46
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.46
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

3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3555034
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
(Z)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 966542) is (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is QOVPYAMOYXPHCH-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-24-18-10-5-14(12-19(18)25-4-2)11-16(13-20)15-6-8-17(9-7-15)21(22)23/h5-12H,3-4H2,1-2H3/b16-11-.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 338.36 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).