1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one

C13H17ClO4 — CID 154112180

IUPAC1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCC(O)CO)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-2-3-13(17)11-5-4-10(6-12(11)14)18-8-9(16)7-15/h4-6,9,15-16H,2-3,7-8H2,1H3
InChIKeyHFNNVEVLEMTEGW-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.05
Rot. Bonds7

About 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one

1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one (PubChem CID 154112180) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
PubChem CID154112180
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCC(O)CO)cc1Cl
InChIInChI=1S/C13H17ClO4/c1-2-3-13(17)11-5-4-10(6-12(11)14)18-8-9(16)7-15/h4-6,9,15-16H,2-3,7-8H2,1H3
InChIKeyHFNNVEVLEMTEGW-UHFFFAOYSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
CID 86172123
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
3-(4-methyl-3-propylphenoxy)propane-1,2-diol
CID 53439734
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154091734
3-(3-butyl-4-methylphenoxy)propane-1,2-diol
CID 57092257
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006
4-chloro-2-(2,3-dihydroxypropoxy)benzoic acid
CID 82842018
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one?
The IUPAC name of 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one (CID 154112180) is 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one.
What is the SMILES notation for 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one?
The canonical SMILES for 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one is CCCC(=O)c1ccc(OCC(O)CO)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one?
The InChIKey is HFNNVEVLEMTEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-2-3-13(17)11-5-4-10(6-12(11)14)18-8-9(16)7-15/h4-6,9,15-16H,2-3,7-8H2,1H3.
What are the key properties of 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one?
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one has a molecular weight of 272.73 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one is sourced from PubChem (CID 154112180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).