4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile

C19H17NO4 — CID 27112158

IUPAC4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-17-11-9-15(18(23-2)19(17)24-3)8-10-16(21)14-6-4-13(12-20)5-7-14/h4-11H,1-3H3/b10-8+
InChIKeySEMYOMXTCYECPH-CSKARUKUSA-N
MW323.35 g/mol
LogP3.48
Rot. Bonds6

About 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile

4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile (PubChem CID 27112158) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
PubChem CID27112158
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)c(OC)c1OC
InChIInChI=1S/C19H17NO4/c1-22-17-11-9-15(18(23-2)19(17)24-3)8-10-16(21)14-6-4-13(12-20)5-7-14/h4-11H,1-3H3/b10-8+
InChIKeySEMYOMXTCYECPH-CSKARUKUSA-N
XLogP3.48
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19569707

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile (CID 27112158) is 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile is COc1ccc(/C=C/C(=O)c2ccc(C#N)cc2)c(OC)c1OC.
What is the InChIKey of 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile?
The InChIKey is SEMYOMXTCYECPH-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-17-11-9-15(18(23-2)19(17)24-3)8-10-16(21)14-6-4-13(12-20)5-7-14/h4-11H,1-3H3/b10-8+.
What are the key properties of 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile has a molecular weight of 323.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 27112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).