2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H19NO3 — CID 716077

IUPAC2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO3/c1-13-5-7-15(8-6-13)16(12-20)9-14-10-17(21-2)19(23-4)18(11-14)22-3/h5-11H,1-4H3
InChIKeySELOPQNASRRGHM-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.09
Rot. Bonds5

About 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 716077) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID716077
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C19H19NO3/c1-13-5-7-15(8-6-13)16(12-20)9-14-10-17(21-2)19(23-4)18(11-14)22-3/h5-11H,1-4H3
InChIKeySELOPQNASRRGHM-UHFFFAOYSA-N
XLogP4.09
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.09
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'}

Analyze 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 716077) is 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is SELOPQNASRRGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-5-7-15(8-6-13)16(12-20)9-14-10-17(21-2)19(23-4)18(11-14)22-3/h5-11H,1-4H3.
What are the key properties of 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 309.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 716077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).