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

C18H20O — CID 82541284

IUPAC3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
SMILESCc1cccc(-c2ccc(CC(=O)C(C)C)cc2)c1
InChIInChI=1S/C18H20O/c1-13(2)18(19)12-15-7-9-16(10-8-15)17-6-4-5-14(3)11-17/h4-11,13H,12H2,1-3H3
InChIKeyKNZQGHUNHMQWDN-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.43
Rot. Bonds4

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

3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one (PubChem CID 82541284) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
PubChem CID82541284
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
SMILESCc1cccc(-c2ccc(CC(=O)C(C)C)cc2)c1
InChIInChI=1S/C18H20O/c1-13(2)18(19)12-15-7-9-16(10-8-15)17-6-4-5-14(3)11-17/h4-11,13H,12H2,1-3H3
InChIKeyKNZQGHUNHMQWDN-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 2-[4-(3-methylphenyl)phenyl]acetate
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4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
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3-methyl-1-(3-methylphenyl)pentan-2-one
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4-[4-(3-methylphenyl)phenyl]butan-2-amine
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1-[4-(3-chloro-2-methylphenyl)phenyl]-3-methylbutan-2-one
CID 82540979
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
N-methyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)phenyl]prop-1-en-2-amine
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one (CID 82541284) is 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one is Cc1cccc(-c2ccc(CC(=O)C(C)C)cc2)c1.
What is the InChIKey of 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one?
The InChIKey is KNZQGHUNHMQWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c1-13(2)18(19)12-15-7-9-16(10-8-15)17-6-4-5-14(3)11-17/h4-11,13H,12H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one?
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one has a molecular weight of 252.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one is sourced from PubChem (CID 82541284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).