1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone

C13H13ClO2 — CID 170468248

IUPAC1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(C#CCCCl)cc1O
InChIInChI=1S/C13H13ClO2/c1-9-7-12(10(2)15)13(16)8-11(9)5-3-4-6-14/h7-8,16H,4,6H2,1-2H3
InChIKeySGBROLVFOYHGLV-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.88
Rot. Bonds2

About 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone

1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone (PubChem CID 170468248) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone
PubChem CID170468248
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(C#CCCCl)cc1O
InChIInChI=1S/C13H13ClO2/c1-9-7-12(10(2)15)13(16)8-11(9)5-3-4-6-14/h7-8,16H,4,6H2,1-2H3
InChIKeySGBROLVFOYHGLV-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406
1-(4-chlorobut-1-ynyl)-2,4-dimethylbenzene
CID 60799689
1-(2-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 58207836
2,5-dichloro-4-(4-chlorobut-1-ynyl)phenol
CID 170467699
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
1-(5-ethyl-2-hydroxy-4-methylphenyl)ethanone
CID 22089064
3-(4-chlorobut-1-ynyl)-5-methylphenol
CID 170467413
5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464816
1-[4-methyl-3-(3-sulfanylprop-1-ynyl)phenyl]ethanone
CID 169486863
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
1-(4-chlorobut-1-ynyl)-2-methyl-4-pentan-2-yloxybenzene
CID 114012779

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone?
The IUPAC name of 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone (CID 170468248) is 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone is CC(=O)c1cc(C)c(C#CCCCl)cc1O.
What is the InChIKey of 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone?
The InChIKey is SGBROLVFOYHGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-9-7-12(10(2)15)13(16)8-11(9)5-3-4-6-14/h7-8,16H,4,6H2,1-2H3.
What are the key properties of 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone?
1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone has a molecular weight of 236.70 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobut-1-ynyl)-2-hydroxy-5-methylphenyl]ethanone is sourced from PubChem (CID 170468248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).