1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one

C13H17ClO — CID 163264575

IUPAC1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C13H17ClO/c1-8(2)10-5-6-11(12(14)7-10)13(15)9(3)4/h5-9H,1-4H3
InChIKeyULZRJTAKNAQDFH-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.30
Rot. Bonds3

About 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one

1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one (PubChem CID 163264575) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one
PubChem CID163264575
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C(C)C)cc1Cl
InChIInChI=1S/C13H17ClO/c1-8(2)10-5-6-11(12(14)7-10)13(15)9(3)4/h5-9H,1-4H3
InChIKeyULZRJTAKNAQDFH-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one (CID 163264575) is 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one is CC(C)C(=O)c1ccc(C(C)C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one?
The InChIKey is ULZRJTAKNAQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-8(2)10-5-6-11(12(14)7-10)13(15)9(3)4/h5-9H,1-4H3.
What are the key properties of 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one?
1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one has a molecular weight of 224.73 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propan-2-ylphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 163264575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).