1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene

C21H22 — CID 158379444

IUPAC1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene
SMILESCc1ccc(C2=CC=C(c3cccc(C)c3C)C2)cc1C
InChIInChI=1S/C21H22/c1-14-8-9-18(12-16(14)3)19-10-11-20(13-19)21-7-5-6-15(2)17(21)4/h5-12H,13H2,1-4H3
InChIKeyFCMBEUUVPRPYRQ-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.79
Rot. Bonds2

About 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene

1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene (PubChem CID 158379444) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene
PubChem CID158379444
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene
SMILESCc1ccc(C2=CC=C(c3cccc(C)c3C)C2)cc1C
InChIInChI=1S/C21H22/c1-14-8-9-18(12-16(14)3)19-10-11-20(13-19)21-7-5-6-15(2)17(21)4/h5-12H,13H2,1-4H3
InChIKeyFCMBEUUVPRPYRQ-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene (CID 158379444) is 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene is Cc1ccc(C2=CC=C(c3cccc(C)c3C)C2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene?
The InChIKey is FCMBEUUVPRPYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-14-8-9-18(12-16(14)3)19-10-11-20(13-19)21-7-5-6-15(2)17(21)4/h5-12H,13H2,1-4H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene?
1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene has a molecular weight of 274.41 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)cyclopenta-1,3-dien-1-yl]-2,3-dimethylbenzene is sourced from PubChem (CID 158379444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).