1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene

C27H24F6O2 — CID 88552992

IUPAC1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(OCCC(F)c3ccc(OC)c(F)c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C27H24F6O2/c1-3-4-5-6-16-7-9-18(25(31)24(16)30)19-10-12-23(27(33)26(19)32)35-14-13-20(28)17-8-11-22(34-2)21(29)15-17/h3-4,7-12,15,20H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyLZRIFZHNJIDGOB-ONEGZZNKSA-N
MW494.48 g/mol
LogP8.05
Rot. Bonds10

About 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene

1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene (PubChem CID 88552992) has the molecular formula C27H24F6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene
PubChem CID88552992
Molecular FormulaC27H24F6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene
SMILESC/C=C/CCc1ccc(-c2ccc(OCCC(F)c3ccc(OC)c(F)c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C27H24F6O2/c1-3-4-5-6-16-7-9-18(25(31)24(16)30)19-10-12-23(27(33)26(19)32)35-14-13-20(28)17-8-11-22(34-2)21(29)15-17/h3-4,7-12,15,20H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyLZRIFZHNJIDGOB-ONEGZZNKSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene?
The IUPAC name of 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene (CID 88552992) is 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene.
What is the SMILES notation for 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene?
The canonical SMILES for 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene is C/C=C/CCc1ccc(-c2ccc(OCCC(F)c3ccc(OC)c(F)c3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene?
The InChIKey is LZRIFZHNJIDGOB-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H24F6O2/c1-3-4-5-6-16-7-9-18(25(31)24(16)30)19-10-12-23(27(33)26(19)32)35-14-13-20(28)17-8-11-22(34-2)21(29)15-17/h3-4,7-12,15,20H,5-6,13-14H2,1-2H3/b4-3+.
What are the key properties of 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene?
1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene has a molecular weight of 494.48 g/mol, XLogP of 8.05, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[3-fluoro-3-(3-fluoro-4-methoxyphenyl)propoxy]phenyl]-2,3-difluoro-4-[(E)-pent-3-enyl]benzene is sourced from PubChem (CID 88552992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).