2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile

C18H17NO3 — CID 67803258

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
SMILESCOc1ccc(C=Cc2ccc(OC)c(OC)c2)c(C#N)c1
InChIInChI=1S/C18H17NO3/c1-20-16-8-7-14(15(11-16)12-19)6-4-13-5-9-17(21-2)18(10-13)22-3/h4-11H,1-3H3
InChIKeyHSAVKTMOAYXNGM-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile (PubChem CID 67803258) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
PubChem CID67803258
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile
SMILESCOc1ccc(C=Cc2ccc(OC)c(OC)c2)c(C#N)c1
InChIInChI=1S/C18H17NO3/c1-20-16-8-7-14(15(11-16)12-19)6-4-13-5-9-17(21-2)18(10-13)22-3/h4-11H,1-3H3
InChIKeyHSAVKTMOAYXNGM-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
4-[2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diamine
CID 86013631
2,4-dimethoxy-1-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
CID 90666858
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
2-[2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxy-3,1-benzoxazin-4-one
CID 54292298
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1-[(Z)-2-(2,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 6604874
2-[2-(3,4-dimethoxyphenyl)ethenyl]aniline
CID 71418980
4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 72723773
1-methoxy-4-[(E)-2-[3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-(trifluoromethyl)benzene
CID 90670107
4-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]benzenediazonium
CID 18996875
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile (CID 67803258) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile is COc1ccc(C=Cc2ccc(OC)c(OC)c2)c(C#N)c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile?
The InChIKey is HSAVKTMOAYXNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-20-16-8-7-14(15(11-16)12-19)6-4-13-5-9-17(21-2)18(10-13)22-3/h4-11H,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxybenzonitrile is sourced from PubChem (CID 67803258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).