1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C18H18O4 — CID 54454091

IUPAC1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C18H18O4/c1-20-16-12-10-14(17(21-2)18(16)22-3)9-11-15(19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyWWYKTTKHXLXWAU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.61
Rot. Bonds6

About 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 54454091) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID54454091
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C18H18O4/c1-20-16-12-10-14(17(21-2)18(16)22-3)9-11-15(19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChIKeyWWYKTTKHXLXWAU-UHFFFAOYSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(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-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
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
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 137379047
[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
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 54454091) is 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccccc2)c(OC)c1OC.
What is the InChIKey of 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WWYKTTKHXLXWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-20-16-12-10-14(17(21-2)18(16)22-3)9-11-15(19)13-7-5-4-6-8-13/h4-12H,1-3H3.
What are the key properties of 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54454091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).