1-(3-methylphenyl)-4-phenoxybutan-2-one

C17H18O2 — CID 55023485

IUPAC1-(3-methylphenyl)-4-phenoxybutan-2-one
SMILESCc1cccc(CC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-14-6-5-7-15(12-14)13-16(18)10-11-19-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3
InChIKeyGWYSLTCICWBSNA-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.58
Rot. Bonds6

About 1-(3-methylphenyl)-4-phenoxybutan-2-one

1-(3-methylphenyl)-4-phenoxybutan-2-one (PubChem CID 55023485) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-phenoxybutan-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-phenoxybutan-2-one
PubChem CID55023485
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name1-(3-methylphenyl)-4-phenoxybutan-2-one
SMILESCc1cccc(CC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-14-6-5-7-15(12-14)13-16(18)10-11-19-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3
InChIKeyGWYSLTCICWBSNA-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110818367
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
1-(3-methylphenyl)-3-phenoxypropan-1-one
CID 60798241
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
1-(4-chloro-3-fluorophenyl)-4-phenoxybutan-2-one
CID 107883883
N-[2-(3-methylphenyl)ethyl]-4-phenoxybutanamide
CID 110288608
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-phenoxybutan-2-one?
The IUPAC name of 1-(3-methylphenyl)-4-phenoxybutan-2-one (CID 55023485) is 1-(3-methylphenyl)-4-phenoxybutan-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-4-phenoxybutan-2-one?
The canonical SMILES for 1-(3-methylphenyl)-4-phenoxybutan-2-one is Cc1cccc(CC(=O)CCOc2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-phenoxybutan-2-one?
The InChIKey is GWYSLTCICWBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-14-6-5-7-15(12-14)13-16(18)10-11-19-17-8-3-2-4-9-17/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-phenoxybutan-2-one?
1-(3-methylphenyl)-4-phenoxybutan-2-one has a molecular weight of 254.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-phenoxybutan-2-one is sourced from PubChem (CID 55023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).