1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one

C13H17ClO3 — CID 117395306

IUPAC1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)17-13-7-11(14)10(5-9(3)15)6-12(13)16-4/h6-8H,5H2,1-4H3
InChIKeyNVSMGWJSBWMYRV-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.27
Rot. Bonds5

About 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one

1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one (PubChem CID 117395306) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
PubChem CID117395306
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
SMILESCOc1cc(CC(C)=O)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H17ClO3/c1-8(2)17-13-7-11(14)10(5-9(3)15)6-12(13)16-4/h6-8H,5H2,1-4H3
InChIKeyNVSMGWJSBWMYRV-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-chloro-4,5-di(propan-2-yloxy)phenyl]acetate
CID 82551491
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
1-(4-chloro-5-fluoro-2-propan-2-yloxyphenyl)propan-2-one
CID 83899914
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
1-[2-chloro-4,5-di(propan-2-yloxy)phenyl]ethanone
CID 82268179
1-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-(methylamino)ethanone
CID 117432206
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one?
The IUPAC name of 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one (CID 117395306) is 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one.
What is the SMILES notation for 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one?
The canonical SMILES for 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one is COc1cc(CC(C)=O)c(Cl)cc1OC(C)C.
What is the InChIKey of 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one?
The InChIKey is NVSMGWJSBWMYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)17-13-7-11(14)10(5-9(3)15)6-12(13)16-4/h6-8H,5H2,1-4H3.
What are the key properties of 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one?
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one has a molecular weight of 256.73 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one is sourced from PubChem (CID 117395306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).