1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one

C16H13ClO3 — CID 4228683

IUPAC1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(O)=CC(=O)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C16H13ClO3/c1-10-6-7-12(14(18)8-10)16(20)9-15(19)11-4-2-3-5-13(11)17/h2-9,18,20H,1H3
InChIKeyJJPNRRAKSBSUGA-UHFFFAOYSA-N
MW288.73 g/mol
LogP4.14
Rot. Bonds3

About 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one

1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one (PubChem CID 4228683) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one
PubChem CID4228683
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(O)=CC(=O)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C16H13ClO3/c1-10-6-7-12(14(18)8-10)16(20)9-15(19)11-4-2-3-5-13(11)17/h2-9,18,20H,1H3
InChIKeyJJPNRRAKSBSUGA-UHFFFAOYSA-N
XLogP4.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-hydroxy-3-(2-hydroxy-5-methylphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 7059682
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734
(2-chlorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 2611649
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
(2-chlorophenyl)-(2-fluoro-4-methylphenyl)methanone
CID 114963346
N-(2-chloro-6-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 66255531
(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
CID 14711664
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822
3-(4-fluorophenyl)-3-hydroxy-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 7307869
(Z)-1-(2,4-dihydroxyphenyl)-3-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25243927
N-(2-chloro-5-methylphenyl)-2-hydroxy-4-methylbenzamide
CID 103769568

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one (CID 4228683) is 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(O)=CC(=O)c2ccccc2Cl)c(O)c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one?
The InChIKey is JJPNRRAKSBSUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-10-6-7-12(14(18)8-10)16(20)9-15(19)11-4-2-3-5-13(11)17/h2-9,18,20H,1H3.
What are the key properties of 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one?
1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one has a molecular weight of 288.73 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4228683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).