1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one

C14H19ClO2 — CID 114968584

IUPAC1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)C(C)C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)10(3)13(16)8-11-7-12(15)5-6-14(11)17-4/h5-7,9-10H,8H2,1-4H3
InChIKeyIITWIZWFGYOXHX-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.75
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one

1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one (PubChem CID 114968584) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
PubChem CID114968584
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)C(C)C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)10(3)13(16)8-11-7-12(15)5-6-14(11)17-4/h5-7,9-10H,8H2,1-4H3
InChIKeyIITWIZWFGYOXHX-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-3-[(5-chloro-2-methoxyphenyl)methyl]-4-methylpent-2-enoic acid
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1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
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(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
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1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
2-(5-chloro-2-methoxyphenyl)-N-[2-(1-hydroxyethyl)phenyl]acetamide
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1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one (CID 114968584) is 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one is COc1ccc(Cl)cc1CC(=O)C(C)C(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one?
The InChIKey is IITWIZWFGYOXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9(2)10(3)13(16)8-11-7-12(15)5-6-14(11)17-4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one?
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one has a molecular weight of 254.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one is sourced from PubChem (CID 114968584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).