1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

C15H13ClO5 — CID 10308487

IUPAC1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
SMILESCC(C(=O)c1c(O)cc(O)c(O)c1Cl)c1ccc(O)cc1
InChIInChI=1S/C15H13ClO5/c1-7(8-2-4-9(17)5-3-8)14(20)12-10(18)6-11(19)15(21)13(12)16/h2-7,17-19,21H,1H3
InChIKeyWKXODAKQOHVWBY-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one (PubChem CID 10308487) has the molecular formula C15H13ClO5 and a molecular weight of 308.72 g/mol. Its IUPAC name is 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
PubChem CID10308487
Molecular FormulaC15H13ClO5
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
SMILESCC(C(=O)c1c(O)cc(O)c(O)c1Cl)c1ccc(O)cc1
InChIInChI=1S/C15H13ClO5/c1-7(8-2-4-9(17)5-3-8)14(20)12-10(18)6-11(19)15(21)13(12)16/h2-7,17-19,21H,1H3
InChIKeyWKXODAKQOHVWBY-UHFFFAOYSA-N
XLogP3.15
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.15
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': 'hydroquinone', 'substructure': 'N/A'}

Analyze 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one (CID 10308487) is 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one is CC(C(=O)c1c(O)cc(O)c(O)c1Cl)c1ccc(O)cc1.
What is the InChIKey of 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one?
The InChIKey is WKXODAKQOHVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO5/c1-7(8-2-4-9(17)5-3-8)14(20)12-10(18)6-11(19)15(21)13(12)16/h2-7,17-19,21H,1H3.
What are the key properties of 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one?
1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one has a molecular weight of 308.72 g/mol, XLogP of 3.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,4,6-trihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 10308487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).