1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone

C11H9ClO3 — CID 53441388

IUPAC1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCC#CCl)cc1O
InChIInChI=1S/C11H9ClO3/c1-8(13)10-4-3-9(7-11(10)14)15-6-2-5-12/h3-4,7,14H,6H2,1H3
InChIKeyXOBNSOUQCQRMOC-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.17
Rot. Bonds3

About 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone

1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone (PubChem CID 53441388) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone
PubChem CID53441388
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(OCC#CCl)cc1O
InChIInChI=1S/C11H9ClO3/c1-8(13)10-4-3-9(7-11(10)14)15-6-2-5-12/h3-4,7,14H,6H2,1H3
InChIKeyXOBNSOUQCQRMOC-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 14523499
1-[4-(2,2-dimethoxyethoxy)-2-hydroxyphenyl]ethanone
CID 91620245
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
2-(4-acetyl-3-hydroxyphenoxy)ethyl-diethylazanium chloride
CID 24382
1-[2-hydroxy-4-(4-phenoxyphenoxy)phenyl]ethanone
CID 166874046
1-[4-(4-ethoxyphenyl)-2-hydroxyphenyl]ethanone
CID 3584432
(4-acetyl-3-hydroxyphenyl) N,N-dimethylcarbamate
CID 163320495
2-[2-[3-(4-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-oxoacetic acid
CID 19004456
4-(4,4-dimethylpent-2-ynoxy)-2-methylbenzoic acid
CID 114189750
4-ethoxy-N'-(4-ethoxy-2-hydroxybenzoyl)-2-hydroxybenzohydrazide
CID 20557201
2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone (CID 53441388) is 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone is CC(=O)c1ccc(OCC#CCl)cc1O.
What is the InChIKey of 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone?
The InChIKey is XOBNSOUQCQRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-8(13)10-4-3-9(7-11(10)14)15-6-2-5-12/h3-4,7,14H,6H2,1H3.
What are the key properties of 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone?
1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone has a molecular weight of 224.64 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloroprop-2-ynoxy)-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 53441388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).