2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone

C9H8Cl2O3 — CID 82632368

IUPAC2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CCl)cc(Cl)c1O
InChIInChI=1S/C9H8Cl2O3/c1-14-8-3-5(7(12)4-10)2-6(11)9(8)13/h2-3,13H,4H2,1H3
InChIKeyCMVFKMSWBVYWOV-UHFFFAOYSA-N
MW235.07 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone

2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone (PubChem CID 82632368) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
PubChem CID82632368
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Name2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CCl)cc(Cl)c1O
InChIInChI=1S/C9H8Cl2O3/c1-14-8-3-5(7(12)4-10)2-6(11)9(8)13/h2-3,13H,4H2,1H3
InChIKeyCMVFKMSWBVYWOV-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577
1-(4-bromo-3-hydroxy-5-methoxyphenyl)-2-chloroethanone
CID 171006836
1-(3-bromo-5-chloro-4-methoxyphenyl)-2-chloroethanone
CID 171002004
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-chloroethanone
CID 131289600
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
1-(4-bromo-3,5-dichlorophenyl)-2-chloroethanone
CID 171004358
4-(3-chloro-4-hydroxy-5-methoxyphenyl)butan-2-one
CID 82184694
5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
CID 171016520
(3-chloro-4-hydroxy-5-methoxyphenyl)-piperidin-1-ylmethanethione
CID 137022032

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone (CID 82632368) is 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone is COc1cc(C(=O)CCl)cc(Cl)c1O.
What is the InChIKey of 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone?
The InChIKey is CMVFKMSWBVYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-14-8-3-5(7(12)4-10)2-6(11)9(8)13/h2-3,13H,4H2,1H3.
What are the key properties of 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone?
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone has a molecular weight of 235.07 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone is sourced from PubChem (CID 82632368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).