(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile

C18H17NO3 — CID 102248892

IUPAC(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(/C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17NO3/c1-20-16-7-5-4-6-14(16)10-15(12-19)13-8-9-17(21-2)18(11-13)22-3/h4-11H,1-3H3/b15-10-
InChIKeySMODFMBOEGCBGF-GDNBJRDFSA-N
MW295.34 g/mol
LogP3.78
Rot. Bonds5

About (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile

(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 102248892) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID102248892
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1/C=C(/C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H17NO3/c1-20-16-7-5-4-6-14(16)10-15(12-19)13-8-9-17(21-2)18(11-13)22-3/h4-11H,1-3H3/b15-10-
InChIKeySMODFMBOEGCBGF-GDNBJRDFSA-N
XLogP3.78
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]benzonitrile
CID 2243607
sodium 2-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzenesulfonate
CID 23705416
(Z)-2-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enenitrile
CID 6299125
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
3-(4,5-dimethoxy-2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 4282383
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile (CID 102248892) is (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile is COc1ccccc1/C=C(/C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is SMODFMBOEGCBGF-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17NO3/c1-20-16-7-5-4-6-14(16)10-15(12-19)13-8-9-17(21-2)18(11-13)22-3/h4-11H,1-3H3/b15-10-.
What are the key properties of (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile?
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 295.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 102248892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).