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

C35H30O4 — CID 59815185

IUPAC5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCCC1(C)c2cc(/C=C/c3ccc4c(c3)OCO4)ccc2-c2ccc(/C=C/c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C35H30O4/c1-3-16-35(2)29-17-23(4-6-25-10-14-31-33(19-25)38-21-36-31)8-12-27(29)28-13-9-24(18-30(28)35)5-7-26-11-15-32-34(20-26)39-22-37-32/h4-15,17-20H,3,16,21-22H2,1-2H3/b6-4+,7-5+
InChIKeyXCIOJLPTBSHBJT-YDFGWWAZSA-N
MW514.62 g/mol
LogP8.57
Rot. Bonds6

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

5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole (PubChem CID 59815185) has the molecular formula C35H30O4 and a molecular weight of 514.62 g/mol. Its IUPAC name is 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
PubChem CID59815185
Molecular FormulaC35H30O4
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC Name5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole
SMILESCCCC1(C)c2cc(/C=C/c3ccc4c(c3)OCO4)ccc2-c2ccc(/C=C/c3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C35H30O4/c1-3-16-35(2)29-17-23(4-6-25-10-14-31-33(19-25)38-21-36-31)8-12-27(29)28-13-9-24(18-30(28)35)5-7-26-11-15-32-34(20-26)39-22-37-32/h4-15,17-20H,3,16,21-22H2,1-2H3/b6-4+,7-5+
InChIKeyXCIOJLPTBSHBJT-YDFGWWAZSA-N
XLogP8.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 58.57
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]-9,9-dipropylfluoren-2-yl]ethenyl]-1,3-benzodioxole
CID 58596356
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
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1,3,3-trimethylindol-1-ium
CID 75196163
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[2,6-dimethoxy-4-[(E)-2-[9-methyl-9-propyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]fluoren-2-yl]ethenyl]phenyl]methanol
CID 58596355
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-methylpyridin-1-ium
CID 788688
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N,N-dibutylpenta-2,4-dien-1-amine
CID 53302952
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The IUPAC name of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole (CID 59815185) is 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-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-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole is CCCC1(C)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-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
The InChIKey is XCIOJLPTBSHBJT-YDFGWWAZSA-N. The full InChI is InChI=1S/C35H30O4/c1-3-16-35(2)29-17-23(4-6-25-10-14-31-33(19-25)38-21-36-31)8-12-27(29)28-13-9-24(18-30(28)35)5-7-26-11-15-32-34(20-26)39-22-37-32/h4-15,17-20H,3,16,21-22H2,1-2H3/b6-4+,7-5+.
What are the key properties of 5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole?
5-[(E)-2-[7-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-9-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole has a molecular weight of 514.62 g/mol, XLogP of 8.57, 6 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-methyl-9-propylfluoren-2-yl]ethenyl]-1,3-benzodioxole is sourced from PubChem (CID 59815185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).