5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole

C35H32O3 — CID 146292728

IUPAC5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCOc1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(/C=C/c4ccc5c(c4)OCO5)ccc2-3)ccc1C
InChIInChI=1S/C35H32O3/c1-5-36-33-20-26(7-6-23(33)2)10-8-24-12-15-28-29-16-13-25(19-31(29)35(3,4)30(28)18-24)9-11-27-14-17-32-34(21-27)38-22-37-32/h6-21H,5,22H2,1-4H3/b10-8+,11-9+
InChIKeyVEZHJSUDKZHXPY-GFULKKFKSA-N
MW500.64 g/mol
LogP8.77
Rot. Bonds6

About 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole

5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole (PubChem CID 146292728) has the molecular formula C35H32O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole
PubChem CID146292728
Molecular FormulaC35H32O3
Molecular Weight500.64 g/mol
Exact Mass500.24
IUPAC Name5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCOc1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(/C=C/c4ccc5c(c4)OCO5)ccc2-3)ccc1C
InChIInChI=1S/C35H32O3/c1-5-36-33-20-26(7-6-23(33)2)10-8-24-12-15-28-29-16-13-25(19-31(29)35(3,4)30(28)18-24)9-11-27-14-17-32-34(21-27)38-22-37-32/h6-21H,5,22H2,1-4H3/b10-8+,11-9+
InChIKeyVEZHJSUDKZHXPY-GFULKKFKSA-N
XLogP8.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole (CID 146292728) is 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole is CCOc1cc(/C=C/c2ccc3c(c2)C(C)(C)c2cc(/C=C/c4ccc5c(c4)OCO5)ccc2-3)ccc1C.
What is the InChIKey of 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The InChIKey is VEZHJSUDKZHXPY-GFULKKFKSA-N. The full InChI is InChI=1S/C35H32O3/c1-5-36-33-20-26(7-6-23(33)2)10-8-24-12-15-28-29-16-13-25(19-31(29)35(3,4)30(28)18-24)9-11-27-14-17-32-34(21-27)38-22-37-32/h6-21H,5,22H2,1-4H3/b10-8+,11-9+.
What are the key properties of 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole has a molecular weight of 500.64 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 146292728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).