3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

C18H17NO3 — CID 69204109

IUPAC3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C18H17NO3/c1-20-15-6-4-13(5-7-15)18(8-9-19)14-10-16(21-2)12-17(11-14)22-3/h4-8,10-12H,1-3H3
InChIKeyWZMJTBUARIVJMI-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 69204109) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID69204109
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(=CC#N)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C18H17NO3/c1-20-15-6-4-13(5-7-15)18(8-9-19)14-10-16(21-2)12-17(11-14)22-3/h4-8,10-12H,1-3H3
InChIKeyWZMJTBUARIVJMI-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pterostilbene
CID 5281727
Elemicin
CID 10248
3,4,5-Trimethoxyphenylacetonitrile
CID 25887
Trismethoxyresveratrol
CID 5388063
Pinostilbene
CID 5473050
2,3',4,5'-Tetramethoxystilbene
CID 5354004
Desoxyrhapontigenin
CID 6255462
Batatasin Iii
CID 10466989
3,5-Dimethoxystilbene
CID 5316874
Xenognosin
CID 5281296
Longistyline C
CID 6446720
Batatasin Iv
CID 181271

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 69204109) is 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(C(=CC#N)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is WZMJTBUARIVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-20-15-6-4-13(5-7-15)18(8-9-19)14-10-16(21-2)12-17(11-14)22-3/h4-8,10-12H,1-3H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 295.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 69204109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).