1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one

C12H14O4 — CID 70517887

IUPAC1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc(OC)c(OC)c1O
InChIInChI=1S/C12H14O4/c1-4-5-9(13)8-6-7-10(15-2)12(16-3)11(8)14/h4-7,14H,1-3H3
InChIKeyQSCNLGPNGBARHG-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.17
Rot. Bonds4

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

1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one (PubChem CID 70517887) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
PubChem CID70517887
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc(OC)c(OC)c1O
InChIInChI=1S/C12H14O4/c1-4-5-9(13)8-6-7-10(15-2)12(16-3)11(8)14/h4-7,14H,1-3H3
InChIKeyQSCNLGPNGBARHG-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
CID 91299135
(E)-3-(dimethylamino)-1-[2-hydroxy-3-methoxy-4-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 176889406
(2,4-dihydroxyphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 66596654
(E)-3-[4-(diethoxymethyl)phenyl]-1-(4-hydroperoxy-2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164861243
(2-fluorophenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 15750347
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 127051469
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
(2E)-2-hydroxyimino-1-(2,3,4-trimethoxyphenyl)ethanone
CID 121222968
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
2-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 117328303

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one (CID 70517887) is 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one is CC=CC(=O)c1ccc(OC)c(OC)c1O.
What is the InChIKey of 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one?
The InChIKey is QSCNLGPNGBARHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-5-9(13)8-6-7-10(15-2)12(16-3)11(8)14/h4-7,14H,1-3H3.
What are the key properties of 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one?
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one has a molecular weight of 222.24 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 70517887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).