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

C19H19NO4 — CID 54238057

IUPAC3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(C(=CC#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3
InChIKeyQNZGJJKAOJFFSP-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.68
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 54238057) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID54238057
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)cc(C(=CC#N)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3
InChIKeyQNZGJJKAOJFFSP-UHFFFAOYSA-N
XLogP3.68
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile (CID 54238057) is 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)cc(C(=CC#N)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is QNZGJJKAOJFFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-21-15-9-14(10-16(12-15)22-2)17(7-8-20)13-5-6-18(23-3)19(11-13)24-4/h5-7,9-12H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile?
3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 325.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 54238057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).