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

C9H9ClO3 — CID 15110269

IUPAC2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CCl)cc1O
InChIInChI=1S/C9H9ClO3/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,11H,5H2,1H3
InChIKeyXPVUHHDFCNSLST-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.82
Rot. Bonds3

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

2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone (PubChem CID 15110269) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
PubChem CID15110269
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CCl)cc1O
InChIInChI=1S/C9H9ClO3/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,11H,5H2,1H3
InChIKeyXPVUHHDFCNSLST-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.82
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

2-chloro-1-[3-hydroxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998251
3-hydroxy-4-methoxybenzoic acid
CID 12575
1-(4-bromo-3-hydroxy-5-methoxyphenyl)-2-chloroethanone
CID 171006836
N-[4-(chloromethyl)phenyl]-3-hydroxy-4-methoxybenzamide
CID 114299769
3-hydroxy-4-methoxybenzoic acid;molecular hydrogen
CID 50930804
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193
1-[2-(3-hydroxy-4-methoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 118579996
(3-ethoxy-4-methoxyphenyl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 69205784
N-(5-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 114151462
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
(3-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 59116114
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone (CID 15110269) is 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone is COc1ccc(C(=O)CCl)cc1O.
What is the InChIKey of 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone?
The InChIKey is XPVUHHDFCNSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,11H,5H2,1H3.
What are the key properties of 2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone?
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone has a molecular weight of 200.62 g/mol, XLogP of 1.82, 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-hydroxy-4-methoxyphenyl)ethanone is sourced from PubChem (CID 15110269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).