1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one

C12H15ClO3 — CID 83225100

IUPAC1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
SMILESCCCOC(C(C)=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-3-6-16-12(8(2)14)9-4-5-11(15)10(13)7-9/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyPMUVNRKYFKWCNN-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.10
Rot. Bonds5

About 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one

1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one (PubChem CID 83225100) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
PubChem CID83225100
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one
SMILESCCCOC(C(C)=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C12H15ClO3/c1-3-6-16-12(8(2)14)9-4-5-11(15)10(13)7-9/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyPMUVNRKYFKWCNN-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
1-(3-fluorophenyl)-1-propoxypropan-2-one
CID 83226536
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
CID 10957416
ethyl (3S)-3-amino-3-(3-chloro-4-hydroxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171247191
1-(2-bromo-5-chlorophenyl)-1-propoxypropan-2-one
CID 83226422
1-(4-chlorophenyl)-1-propoxypentan-2-one
CID 83225276
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 15484499
2-chloro-4-(1-sulfanylethyl)phenol
CID 137430767
2-(4-bromo-3-fluorophenyl)-2-propoxyacetic acid
CID 83224609

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one (CID 83225100) is 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one is CCCOC(C(C)=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one?
The InChIKey is PMUVNRKYFKWCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-6-16-12(8(2)14)9-4-5-11(15)10(13)7-9/h4-5,7,12,15H,3,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one?
1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one has a molecular weight of 242.70 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-1-propoxypropan-2-one is sourced from PubChem (CID 83225100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).