cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone

C21H22O — CID 66920697

IUPACcyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCCc1ccc(C2=CC=C(C(=O)C3=CC=CCC3)CC2)cc1
InChIInChI=1S/C21H22O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3
InChIKeyDEFIOOTZFILHTE-UHFFFAOYSA-N
MW290.41 g/mol
LogP5.20
Rot. Bonds4

About cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone

cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone (PubChem CID 66920697) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone
PubChem CID66920697
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Namecyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone
SMILESCCc1ccc(C2=CC=C(C(=O)C3=CC=CCC3)CC2)cc1
InChIInChI=1S/C21H22O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3
InChIKeyDEFIOOTZFILHTE-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone?
The IUPAC name of cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone (CID 66920697) is cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone is CCc1ccc(C2=CC=C(C(=O)C3=CC=CCC3)CC2)cc1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone?
The InChIKey is DEFIOOTZFILHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O/c1-2-16-8-10-17(11-9-16)18-12-14-20(15-13-18)21(22)19-6-4-3-5-7-19/h3-4,6,8-12,14H,2,5,7,13,15H2,1H3.
What are the key properties of cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone?
cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone has a molecular weight of 290.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-[4-(4-ethylphenyl)cyclohexa-1,3-dien-1-yl]methanone is sourced from PubChem (CID 66920697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).