1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one

C14H19ClO3 — CID 43340681

IUPAC1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
SMILESCOc1cc(Cl)c(C(=O)CCC(C)C)cc1OC
InChIInChI=1S/C14H19ClO3/c1-9(2)5-6-12(16)10-7-13(17-3)14(18-4)8-11(10)15/h7-9H,5-6H2,1-4H3
InChIKeyADUPNYKLLGNLDT-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.98
Rot. Bonds6

About 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one

1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one (PubChem CID 43340681) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
PubChem CID43340681
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
SMILESCOc1cc(Cl)c(C(=O)CCC(C)C)cc1OC
InChIInChI=1S/C14H19ClO3/c1-9(2)5-6-12(16)10-7-13(17-3)14(18-4)8-11(10)15/h7-9H,5-6H2,1-4H3
InChIKeyADUPNYKLLGNLDT-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
N-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentanamide
CID 43040630
1-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-(methylamino)ethanone
CID 117432206
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373
1-(2-chloro-4,5-dimethoxyphenyl)-2-phenylethanone
CID 43162219
1-(2,4-dichloro-5-methoxyphenyl)pent-4-en-1-one
CID 146009948
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
CID 116916226
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
1-(2-methoxy-3-pyridinyl)-4-methylpentan-1-one
CID 105087086
methyl 4-(4,5-dichloro-2-methoxyphenyl)-4-oxobutanoate
CID 82553971

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one?
The IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one (CID 43340681) is 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one?
The canonical SMILES for 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one is COc1cc(Cl)c(C(=O)CCC(C)C)cc1OC.
What is the InChIKey of 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one?
The InChIKey is ADUPNYKLLGNLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-9(2)5-6-12(16)10-7-13(17-3)14(18-4)8-11(10)15/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one?
1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one has a molecular weight of 270.76 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 43340681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).