1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone

C11H9ClO2 — CID 169485230

IUPAC1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C11H9ClO2/c1-8(14)10-5-4-9(3-2-6-13)7-11(10)12/h4-5,7,13H,6H2,1H3
InChIKeyYAACDJRXCOCQIZ-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.89
Rot. Bonds1

About 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone

1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone (PubChem CID 169485230) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
PubChem CID169485230
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCO)cc1Cl
InChIInChI=1S/C11H9ClO2/c1-8(14)10-5-4-9(3-2-6-13)7-11(10)12/h4-5,7,13H,6H2,1H3
InChIKeyYAACDJRXCOCQIZ-UHFFFAOYSA-N
XLogP1.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid
CID 169485391
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
1-[2-chloro-4-(iodomethyl)phenyl]ethanone
CID 89335114
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
N-(3-chlorophenyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311034
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
1-(4-but-3-yn-2-yloxy-2-chlorophenyl)ethanone
CID 106795011

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone (CID 169485230) is 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone is CC(=O)c1ccc(C#CCO)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone?
The InChIKey is YAACDJRXCOCQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-8(14)10-5-4-9(3-2-6-13)7-11(10)12/h4-5,7,13H,6H2,1H3.
What are the key properties of 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone?
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone has a molecular weight of 208.64 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 169485230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).