1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one

C12H14O4 — CID 174439802

IUPAC1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
SMILESCOC=CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4/c1-14-7-6-10(13)9-4-5-11(15-2)12(8-9)16-3/h4-8H,1-3H3
InChIKeyZMANZMUZCHEANX-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.05
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one

1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one (PubChem CID 174439802) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
PubChem CID174439802
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
SMILESCOC=CC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14O4/c1-14-7-6-10(13)9-4-5-11(15-2)12(8-9)16-3/h4-8H,1-3H3
InChIKeyZMANZMUZCHEANX-UHFFFAOYSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one (CID 174439802) is 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one is COC=CC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one?
The InChIKey is ZMANZMUZCHEANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-14-7-6-10(13)9-4-5-11(15-2)12(8-9)16-3/h4-8H,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one?
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one has a molecular weight of 222.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one is sourced from PubChem (CID 174439802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).