4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one

C24H26O — CID 143708381

IUPAC4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one
SMILESCc1cccc(CCC(=O)CC2C=CCC(c3ccccc3)=CC2)c1
InChIInChI=1S/C24H26O/c1-19-7-5-8-20(17-19)14-16-24(25)18-21-9-6-12-23(15-13-21)22-10-3-2-4-11-22/h2-11,15,17,21H,12-14,16,18H2,1H3
InChIKeyIIZPFLOJSTWBHJ-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.94
Rot. Bonds6

About 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one

4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one (PubChem CID 143708381) has the molecular formula C24H26O and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one
PubChem CID143708381
Molecular FormulaC24H26O
Molecular Weight330.47 g/mol
Exact Mass330.20
IUPAC Name4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one
SMILESCc1cccc(CCC(=O)CC2C=CCC(c3ccccc3)=CC2)c1
InChIInChI=1S/C24H26O/c1-19-7-5-8-20(17-19)14-16-24(25)18-21-9-6-12-23(15-13-21)22-10-3-2-4-11-22/h2-11,15,17,21H,12-14,16,18H2,1H3
InChIKeyIIZPFLOJSTWBHJ-UHFFFAOYSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-4-(3-methylphenyl)butanoic acid
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1-(3-methylphenyl)hept-6-en-3-one
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1-(3-methylphenyl)-3-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)propan-2-one
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1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023672
4-(3-methylphenyl)-1-(3-methyl-2-pyridinyl)butan-2-one
CID 66448415
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one?
The IUPAC name of 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one (CID 143708381) is 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one?
The canonical SMILES for 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one is Cc1cccc(CCC(=O)CC2C=CCC(c3ccccc3)=CC2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one?
The InChIKey is IIZPFLOJSTWBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O/c1-19-7-5-8-20(17-19)14-16-24(25)18-21-9-6-12-23(15-13-21)22-10-3-2-4-11-22/h2-11,15,17,21H,12-14,16,18H2,1H3.
What are the key properties of 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one?
4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one has a molecular weight of 330.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-(5-phenylcyclohepta-2,5-dien-1-yl)butan-2-one is sourced from PubChem (CID 143708381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).