1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one

C25H28O — CID 130257521

IUPAC1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2c(C)cccc2C)=CC=C1c1ccccc1
InChIInChI=1S/C25H28O/c1-4-23-21(14-16-24(23)20-11-6-5-7-12-20)13-15-22(26)17-25-18(2)9-8-10-19(25)3/h5-12,14,16,23H,4,13,15,17H2,1-3H3
InChIKeyCDFVRLGCXWQCJM-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.25
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one

1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one (PubChem CID 130257521) has the molecular formula C25H28O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
PubChem CID130257521
Molecular FormulaC25H28O
Molecular Weight344.50 g/mol
Exact Mass344.21
IUPAC Name1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
SMILESCCC1C(CCC(=O)Cc2c(C)cccc2C)=CC=C1c1ccccc1
InChIInChI=1S/C25H28O/c1-4-23-21(14-16-24(23)20-11-6-5-7-12-20)13-15-22(26)17-25-18(2)9-8-10-19(25)3/h5-12,14,16,23H,4,13,15,17H2,1-3H3
InChIKeyCDFVRLGCXWQCJM-UHFFFAOYSA-N
XLogP6.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(5-benzyl-4-phenylcyclopenta-1,3-dien-1-yl)-1-(2,6-dimethylphenyl)butan-2-one
CID 130257682
1-(4-tert-butylphenyl)-4-[5-ethyl-4-(3-methoxyphenyl)cyclopenta-1,3-dien-1-yl]butan-2-one
CID 130257961
1-(4-ethylcyclopenta-1,3-dien-1-yl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257529
4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-1-phenylbutan-2-one
CID 130257789
4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
CID 130257561
1-(4-methoxyphenyl)-4-(4-phenyl-5-prop-2-enylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257533
1-(4-methylphenyl)-4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257761
1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622
1-(2,6-dimethylphenyl)-4-propoxybutan-2-one
CID 105123511
4-[5-ethyl-4-[3-(furan-2-yl)-3-oxopropyl]cyclopenta-1,3-dien-1-yl]-1-(3-methylphenyl)butan-2-one
CID 130257949

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one (CID 130257521) is 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one is CCC1C(CCC(=O)Cc2c(C)cccc2C)=CC=C1c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one?
The InChIKey is CDFVRLGCXWQCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O/c1-4-23-21(14-16-24(23)20-11-6-5-7-12-20)13-15-22(26)17-25-18(2)9-8-10-19(25)3/h5-12,14,16,23H,4,13,15,17H2,1-3H3.
What are the key properties of 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one?
1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one has a molecular weight of 344.50 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one is sourced from PubChem (CID 130257521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).