3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran

C31H28O — CID 89171856

IUPAC3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran
SMILESCC1=CC=C(/C=C/c2ccc3c(c2)oc2cc(/C=C/c4ccc(C)cc4)ccc23)CC1C
InChIInChI=1S/C31H28O/c1-21-4-7-24(8-5-21)10-11-26-14-16-28-29-17-15-27(20-31(29)32-30(28)19-26)13-12-25-9-6-22(2)23(3)18-25/h4-17,19-20,23H,18H2,1-3H3/b11-10+,13-12+
InChIKeyJJNPTCCFHYVPFO-AQASXUMVSA-N
MW416.56 g/mol
LogP8.99
Rot. Bonds4

About 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran

3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran (PubChem CID 89171856) has the molecular formula C31H28O and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran.

Molecular Properties

Compound Name3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran
PubChem CID89171856
Molecular FormulaC31H28O
Molecular Weight416.56 g/mol
Exact Mass416.21
IUPAC Name3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran
SMILESCC1=CC=C(/C=C/c2ccc3c(c2)oc2cc(/C=C/c4ccc(C)cc4)ccc23)CC1C
InChIInChI=1S/C31H28O/c1-21-4-7-24(8-5-21)10-11-26-14-16-28-29-17-15-27(20-31(29)32-30(28)19-26)13-12-25-9-6-22(2)23(3)18-25/h4-17,19-20,23H,18H2,1-3H3/b11-10+,13-12+
InChIKeyJJNPTCCFHYVPFO-AQASXUMVSA-N
XLogP8.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran?
The IUPAC name of 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran (CID 89171856) is 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran.
What is the SMILES notation for 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran?
The canonical SMILES for 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran is CC1=CC=C(/C=C/c2ccc3c(c2)oc2cc(/C=C/c4ccc(C)cc4)ccc23)CC1C.
What is the InChIKey of 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran?
The InChIKey is JJNPTCCFHYVPFO-AQASXUMVSA-N. The full InChI is InChI=1S/C31H28O/c1-21-4-7-24(8-5-21)10-11-26-14-16-28-29-17-15-27(20-31(29)32-30(28)19-26)13-12-25-9-6-22(2)23(3)18-25/h4-17,19-20,23H,18H2,1-3H3/b11-10+,13-12+.
What are the key properties of 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran?
3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran has a molecular weight of 416.56 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)ethenyl]-7-[(E)-2-(4-methylphenyl)ethenyl]dibenzofuran is sourced from PubChem (CID 89171856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).