1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one

C26H26O3 — CID 159204778

IUPAC1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(CCCCC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26O3/c1-29-25-17-13-20(14-18-25)7-5-6-10-24(27)19-21-11-15-23(16-12-21)26(28)22-8-3-2-4-9-22/h2-4,8-9,11-18H,5-7,10,19H2,1H3
InChIKeyKPSVRBORJKSZOW-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.45
Rot. Bonds10

About 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one

1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one (PubChem CID 159204778) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
PubChem CID159204778
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
SMILESCOc1ccc(CCCCC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26O3/c1-29-25-17-13-20(14-18-25)7-5-6-10-24(27)19-21-11-15-23(16-12-21)26(28)22-8-3-2-4-9-22/h2-4,8-9,11-18H,5-7,10,19H2,1H3
InChIKeyKPSVRBORJKSZOW-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
1-(4-benzoylphenyl)pentan-2-one
CID 70524475
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
5-(4-methoxyphenyl)pentanamide
CID 134389506
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
5-(4-methoxyphenyl)pentanoyl chloride
CID 21497235
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one?
The IUPAC name of 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one (CID 159204778) is 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one.
What is the SMILES notation for 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one?
The canonical SMILES for 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one is COc1ccc(CCCCC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one?
The InChIKey is KPSVRBORJKSZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-29-25-17-13-20(14-18-25)7-5-6-10-24(27)19-21-11-15-23(16-12-21)26(28)22-8-3-2-4-9-22/h2-4,8-9,11-18H,5-7,10,19H2,1H3.
What are the key properties of 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one?
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one has a molecular weight of 386.49 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one is sourced from PubChem (CID 159204778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).