1-(3-methylphenyl)-4-phenylbutan-1-one

C17H18O — CID 54171094

IUPAC1-(3-methylphenyl)-4-phenylbutan-1-one
SMILESCc1cccc(C(=O)CCCc2ccccc2)c1
InChIInChI=1S/C17H18O/c1-14-7-5-11-16(13-14)17(18)12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3
InChIKeyKKOLSWQXPOCKFN-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-methylphenyl)-4-phenylbutan-1-one

1-(3-methylphenyl)-4-phenylbutan-1-one (PubChem CID 54171094) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-phenylbutan-1-one
PubChem CID54171094
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name1-(3-methylphenyl)-4-phenylbutan-1-one
SMILESCc1cccc(C(=O)CCCc2ccccc2)c1
InChIInChI=1S/C17H18O/c1-14-7-5-11-16(13-14)17(18)12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3
InChIKeyKKOLSWQXPOCKFN-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
1-[3-(dimethylamino)phenyl]-4-phenylbutan-1-one
CID 105093194
1-(5-methyl-3-pyridinyl)-4-phenylbutan-1-one
CID 105093184
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(3-methylphenyl)-4-phenylbutan-1-one (CID 54171094) is 1-(3-methylphenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(3-methylphenyl)-4-phenylbutan-1-one is Cc1cccc(C(=O)CCCc2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-phenylbutan-1-one?
The InChIKey is KKOLSWQXPOCKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O/c1-14-7-5-11-16(13-14)17(18)12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-phenylbutan-1-one?
1-(3-methylphenyl)-4-phenylbutan-1-one has a molecular weight of 238.33 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 54171094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).