3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one

C16H14O4 — CID 137379047

IUPAC3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1c(C=CC(=O)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C16H14O4/c1-20-16-12(8-10-14(18)15(16)19)7-9-13(17)11-5-3-2-4-6-11/h2-10,18-19H,1H3
InChIKeyXRQOKXPCJVORHB-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.00
Rot. Bonds4

About 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one

3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 137379047) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID137379047
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1c(C=CC(=O)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C16H14O4/c1-20-16-12(8-10-14(18)15(16)19)7-9-13(17)11-5-3-2-4-6-11/h2-10,18-19H,1H3
InChIKeyXRQOKXPCJVORHB-UHFFFAOYSA-N
XLogP3.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 10473311
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
3-methoxy-4-(3-phenylprop-1-enyl)benzene-1,2-diol
CID 163025154
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
4-hydroxy-3,5-dimethoxy-2-[2-(3-oxo-3-phenylprop-1-enyl)phenyl]benzaldehyde
CID 177255883

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one (CID 137379047) is 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one is COc1c(C=CC(=O)c2ccccc2)ccc(O)c1O.
What is the InChIKey of 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is XRQOKXPCJVORHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-20-16-12(8-10-14(18)15(16)19)7-9-13(17)11-5-3-2-4-6-11/h2-10,18-19H,1H3.
What are the key properties of 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one?
3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 270.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 137379047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).