6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene

C25H25F3O2 — CID 59288366

IUPAC6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene
SMILESCCCCCC1COc2cc(/C=C/C3=Cc4cc(F)cc(F)c4OC3)c(F)cc2C1
InChIInChI=1S/C25H25F3O2/c1-2-3-4-5-16-8-19-11-22(27)18(12-24(19)29-14-16)7-6-17-9-20-10-21(26)13-23(28)25(20)30-15-17/h6-7,9-13,16H,2-5,8,14-15H2,1H3/b7-6+
InChIKeyFRGWIZCBLSMWCC-VOTSOKGWSA-N
MW414.47 g/mol
LogP6.72
Rot. Bonds6

About 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene

6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene (PubChem CID 59288366) has the molecular formula C25H25F3O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene.

Molecular Properties

Compound Name6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene
PubChem CID59288366
Molecular FormulaC25H25F3O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene
SMILESCCCCCC1COc2cc(/C=C/C3=Cc4cc(F)cc(F)c4OC3)c(F)cc2C1
InChIInChI=1S/C25H25F3O2/c1-2-3-4-5-16-8-19-11-22(27)18(12-24(19)29-14-16)7-6-17-9-20-10-21(26)13-23(28)25(20)30-15-17/h6-7,9-13,16H,2-5,8,14-15H2,1H3/b7-6+
InChIKeyFRGWIZCBLSMWCC-VOTSOKGWSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene?
The IUPAC name of 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene (CID 59288366) is 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene.
What is the SMILES notation for 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene?
The canonical SMILES for 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene is CCCCCC1COc2cc(/C=C/C3=Cc4cc(F)cc(F)c4OC3)c(F)cc2C1.
What is the InChIKey of 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene?
The InChIKey is FRGWIZCBLSMWCC-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H25F3O2/c1-2-3-4-5-16-8-19-11-22(27)18(12-24(19)29-14-16)7-6-17-9-20-10-21(26)13-23(28)25(20)30-15-17/h6-7,9-13,16H,2-5,8,14-15H2,1H3/b7-6+.
What are the key properties of 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene?
6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene has a molecular weight of 414.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-[(E)-2-(6-fluoro-3-pentyl-3,4-dihydro-2H-chromen-7-yl)ethenyl]-2H-chromene is sourced from PubChem (CID 59288366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).