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

C18H18O4 — CID 118550411

IUPAC1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccccc1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H18O4/c1-5-15(19)13-9-7-6-8-12(13)14-10-11-16(20-2)18(22-4)17(14)21-3/h5-11H,1H2,2-4H3
InChIKeyVWWIBRDYCTXFHF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.75
Rot. Bonds6

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

1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one (PubChem CID 118550411) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
PubChem CID118550411
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccccc1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H18O4/c1-5-15(19)13-9-7-6-8-12(13)14-10-11-16(20-2)18(22-4)17(14)21-3/h5-11H,1H2,2-4H3
InChIKeyVWWIBRDYCTXFHF-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-[2-(2,3,4-trimethoxyphenyl)phenyl]ethanone
CID 61033108
1-[2-(2-prop-2-enoylphenyl)phenyl]but-3-en-1-one
CID 134845290
2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 72714989
[2-ethenyl-6-(2,3,4-trimethoxyphenyl)phenoxy]methanol
CID 141151440
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
prop-2-enoyl chloride;1,2,3-trimethoxybenzene
CID 175437840
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
CID 39233741
1-(2,3-dimethoxyphenyl)-2-hydroxy-2-phenylethanone;prop-2-enoic acid
CID 70348644
7-(2,3-dimethoxyphenyl)-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10782790
1-(2-methoxynaphthalen-1-yl)but-3-en-2-one
CID 139940505
(2-methoxyphenyl) prop-2-enoate
CID 22987486

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one (CID 118550411) is 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one is C=CC(=O)c1ccccc1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The InChIKey is VWWIBRDYCTXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-5-15(19)13-9-7-6-8-12(13)14-10-11-16(20-2)18(22-4)17(14)21-3/h5-11H,1H2,2-4H3.
What are the key properties of 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one?
1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4-trimethoxyphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118550411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).