1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one

C15H21ClO3 — CID 82160992

IUPAC1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCC(=O)C(Cl)c1ccc(OC)c(OCC(C)C)c1
InChIInChI=1S/C15H21ClO3/c1-5-12(17)15(16)11-6-7-13(18-4)14(8-11)19-9-10(2)3/h6-8,10,15H,5,9H2,1-4H3
InChIKeyHXOOLCXRKCITDR-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.99
Rot. Bonds7

About 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one

1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 82160992) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one
PubChem CID82160992
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCC(=O)C(Cl)c1ccc(OC)c(OCC(C)C)c1
InChIInChI=1S/C15H21ClO3/c1-5-12(17)15(16)11-6-7-13(18-4)14(8-11)19-9-10(2)3/h6-8,10,15H,5,9H2,1-4H3
InChIKeyHXOOLCXRKCITDR-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-(4-methoxy-3-propoxyphenyl)butan-2-one
CID 82161257
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
1-[3-methoxy-4-(2-methylpropoxy)phenyl]propan-1-ol
CID 83952575
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
4-methoxy-3-(2-methylpropoxy)benzenethiol
CID 91656127
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119732105
(5R)-5-amino-5-[3-methoxy-4-(2-methylpropoxy)phenyl]pentanoic acid
CID 165351774
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
2-(4-aminophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 119732092

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one?
The IUPAC name of 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one (CID 82160992) is 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one is CCC(=O)C(Cl)c1ccc(OC)c(OCC(C)C)c1.
What is the InChIKey of 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one?
The InChIKey is HXOOLCXRKCITDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-12(17)15(16)11-6-7-13(18-4)14(8-11)19-9-10(2)3/h6-8,10,15H,5,9H2,1-4H3.
What are the key properties of 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one?
1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 284.78 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[4-methoxy-3-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 82160992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).