3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C26H22O — CID 123533625

IUPAC3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCc1ccc(C=C2C(c3ccc(C)cc3)=C3CCOc4cccc2c43)cc1
InChIInChI=1S/C26H22O/c1-17-6-10-19(11-7-17)16-23-21-4-3-5-24-26(21)22(14-15-27-24)25(23)20-12-8-18(2)9-13-20/h3-13,16H,14-15H2,1-2H3
InChIKeyDMLRAFSUUJRVPY-UHFFFAOYSA-N
MW350.46 g/mol
LogP6.55
Rot. Bonds2

About 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 123533625) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
PubChem CID123533625
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Name3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCc1ccc(C=C2C(c3ccc(C)cc3)=C3CCOc4cccc2c43)cc1
InChIInChI=1S/C26H22O/c1-17-6-10-19(11-7-17)16-23-21-4-3-5-24-26(21)22(14-15-27-24)25(23)20-12-8-18(2)9-13-20/h3-13,16H,14-15H2,1-2H3
InChIKeyDMLRAFSUUJRVPY-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 56.55
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-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The IUPAC name of 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 123533625) is 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.
What is the SMILES notation for 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The canonical SMILES for 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is Cc1ccc(C=C2C(c3ccc(C)cc3)=C3CCOc4cccc2c43)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The InChIKey is DMLRAFSUUJRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-17-6-10-19(11-7-17)16-23-21-4-3-5-24-26(21)22(14-15-27-24)25(23)20-12-8-18(2)9-13-20/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 350.46 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[(4-methylphenyl)methylidene]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 123533625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).