2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

C16H13ClO4 — CID 86032974

IUPAC2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(Cl)C(=O)c2ccccc2O)cc1
InChIInChI=1S/C16H13ClO4/c1-21-11-8-6-10(7-9-11)15(19)14(17)16(20)12-4-2-3-5-13(12)18/h2-9,14,18H,1H3
InChIKeyWYKTXZXRVXRFLC-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione

2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 86032974) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID86032974
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)C(Cl)C(=O)c2ccccc2O)cc1
InChIInChI=1S/C16H13ClO4/c1-21-11-8-6-10(7-9-11)15(19)14(17)16(20)12-4-2-3-5-13(12)18/h2-9,14,18H,1H3
InChIKeyWYKTXZXRVXRFLC-UHFFFAOYSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
methyl (2S)-2-chloro-3-(4-methoxyphenyl)-3-oxopropanoate
CID 98701330
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione
CID 100976201
2-(4-methoxybenzoyl)benzoyl chloride
CID 13352630
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1-(4-tert-butylphenyl)-2-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 175128821
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione (CID 86032974) is 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)C(Cl)C(=O)c2ccccc2O)cc1.
What is the InChIKey of 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is WYKTXZXRVXRFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-21-11-8-6-10(7-9-11)15(19)14(17)16(20)12-4-2-3-5-13(12)18/h2-9,14,18H,1H3.
What are the key properties of 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione?
2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 304.73 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 86032974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).