5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole

C37H34O4 — CID 58596356

IUPAC5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCCC1(CCC)c2cc(/C=C/c3ccc4c(c3)OCO4)ccc2-c2ccc(/C=C/c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C37H34O4/c1-3-17-37(18-4-2)31-19-25(5-7-27-11-15-33-35(21-27)40-23-38-33)9-13-29(31)30-14-10-26(20-32(30)37)6-8-28-12-16-34-36(22-28)41-24-39-34/h5-16,19-22H,3-4,17-18,23-24H2,1-2H3/b7-5+,8-6+
InChIKeyBDKJPCZQYSDKEP-KQQUZDAGSA-N
MW542.68 g/mol
LogP9.35
Rot. Bonds8

About 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole

5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole (PubChem CID 58596356) has the molecular formula C37H34O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
PubChem CID58596356
Molecular FormulaC37H34O4
Molecular Weight542.68 g/mol
Exact Mass542.25
IUPAC Name5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCCC1(CCC)c2cc(/C=C/c3ccc4c(c3)OCO4)ccc2-c2ccc(/C=C/c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C37H34O4/c1-3-17-37(18-4-2)31-19-25(5-7-27-11-15-33-35(21-27)40-23-38-33)9-13-29(31)30-14-10-26(20-32(30)37)6-8-28-12-16-34-36(22-28)41-24-39-34/h5-16,19-22H,3-4,17-18,23-24H2,1-2H3/b7-5+,8-6+
InChIKeyBDKJPCZQYSDKEP-KQQUZDAGSA-N
XLogP9.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 59815185
5-[(E)-2-[7-[(E)-2-(3-ethoxy-4-methylphenyl)ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 146292728
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethylpyridin-1-ium
CID 6032723
(E)-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)but-3-en-2-ol
CID 145453443
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-butyl-N-methylpenta-2,4-dienamide
CID 53302838
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole (CID 58596356) is 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole is CCCC1(CCC)c2cc(/C=C/c3ccc4c(c3)OCO4)ccc2-c2ccc(/C=C/c3ccc4c(c3)OCO4)cc21.
What is the InChIKey of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The InChIKey is BDKJPCZQYSDKEP-KQQUZDAGSA-N. The full InChI is InChI=1S/C37H34O4/c1-3-17-37(18-4-2)31-19-25(5-7-27-11-15-33-35(21-27)40-23-38-33)9-13-29(31)30-14-10-26(20-32(30)37)6-8-28-12-16-34-36(22-28)41-24-39-34/h5-16,19-22H,3-4,17-18,23-24H2,1-2H3/b7-5+,8-6+.
What are the key properties of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole has a molecular weight of 542.68 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 58596356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).