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

C15H21ClO2 — CID 82051503

IUPAC4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
SMILESCc1cc(C(=O)CCCCl)ccc1OCC(C)C
InChIInChI=1S/C15H21ClO2/c1-11(2)10-18-15-7-6-13(9-12(15)3)14(17)5-4-8-16/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyCEFRDWRHFSHQIA-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.23
Rot. Bonds7

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

4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one (PubChem CID 82051503) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
PubChem CID82051503
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one
SMILESCc1cc(C(=O)CCCCl)ccc1OCC(C)C
InChIInChI=1S/C15H21ClO2/c1-11(2)10-18-15-7-6-13(9-12(15)3)14(17)5-4-8-16/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyCEFRDWRHFSHQIA-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methyl-4-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051476
4-chloro-1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]butan-1-one
CID 82051643
2-(4-ethylpiperazin-1-yl)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 93192549
2,2,2-trifluoro-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 91656792
1-[3-methyl-4-(2-methylpropoxy)phenyl]-2-morpholin-4-ylethanone
CID 82051495
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
1-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-one
CID 91657177
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762
11-bromo-1-(4-methoxy-3-methylphenyl)undecan-1-one
CID 102469746
4-methyl-3-(2-methylpropoxy)benzohydrazide
CID 163359289
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one?
The IUPAC name of 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one (CID 82051503) is 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one?
The canonical SMILES for 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one is Cc1cc(C(=O)CCCCl)ccc1OCC(C)C.
What is the InChIKey of 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one?
The InChIKey is CEFRDWRHFSHQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-11(2)10-18-15-7-6-13(9-12(15)3)14(17)5-4-8-16/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one?
4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one has a molecular weight of 268.78 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-methyl-4-(2-methylpropoxy)phenyl]butan-1-one is sourced from PubChem (CID 82051503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).