1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane

C16H16O5 — CID 162047317

IUPAC1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane
SMILESC.C=C(C(=O)c1ccc(O)cc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12O5.CH4/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18;/h2-7,16-19H,1H2;1H4
InChIKeyYYBJQTTVVKDTHL-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.04
Rot. Bonds3

About 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane

1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane (PubChem CID 162047317) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane
PubChem CID162047317
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane
SMILESC.C=C(C(=O)c1ccc(O)cc1O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H12O5.CH4/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18;/h2-7,16-19H,1H2;1H4
InChIKeyYYBJQTTVVKDTHL-UHFFFAOYSA-N
XLogP3.04
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-(3,4-dihydroxyphenyl)-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
CID 123723740
2-(3,4-dihydroxyphenyl)-1-(2-hydroxy-5-propan-2-ylphenyl)prop-2-en-1-one
CID 123201778
4-(1-hydroxyethenyl)benzene-1,3-diol
CID 89199480
2,4-dihydroxybenzoic acid
CID 1491
benzene-1,3-diol;1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one;2-(4-hydroxyphenyl)propanoic acid;2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 159872291
N-(3,4-dihydroxybenzoyl)-3,4-dihydroxybenzamide
CID 52913696
benzene-1,2,4-triol;benzoic acid
CID 161265651
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
1-(2,4-dihydroxyphenyl)-2-hydroxyethanone
CID 11715230
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347
(3,4-dihydroxyphenyl)-(3-hydroxyphenyl)methanone;(3,4-dihydroxyphenyl)-(4-hydroxyphenyl)methanone
CID 19931686
5-[1-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 90286784

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane (CID 162047317) is 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane is C.C=C(C(=O)c1ccc(O)cc1O)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane?
The InChIKey is YYBJQTTVVKDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5.CH4/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18;/h2-7,16-19H,1H2;1H4.
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane?
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane has a molecular weight of 288.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)prop-2-en-1-one;methane is sourced from PubChem (CID 162047317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).