1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene

C27H20F4 — CID 143909617

IUPAC1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(/C=C/c2ccc(C3=CC=C(c4ccccc4)C(F)C3F)cc2)c(F)c1F
InChIInChI=1S/C27H20F4/c1-17-7-11-21(25(29)24(17)28)14-10-18-8-12-20(13-9-18)23-16-15-22(26(30)27(23)31)19-5-3-2-4-6-19/h2-16,26-27H,1H3/b14-10+
InChIKeyUTBWFEIPPZVUSW-GXDHUFHOSA-N
MW420.45 g/mol
LogP7.60
Rot. Bonds4

About 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene

1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene (PubChem CID 143909617) has the molecular formula C27H20F4 and a molecular weight of 420.45 g/mol. Its IUPAC name is 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
PubChem CID143909617
Molecular FormulaC27H20F4
Molecular Weight420.45 g/mol
Exact Mass420.15
IUPAC Name1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene
SMILESCc1ccc(/C=C/c2ccc(C3=CC=C(c4ccccc4)C(F)C3F)cc2)c(F)c1F
InChIInChI=1S/C27H20F4/c1-17-7-11-21(25(29)24(17)28)14-10-18-8-12-20(13-9-18)23-16-15-22(26(30)27(23)31)19-5-3-2-4-6-19/h2-16,26-27H,1H3/b14-10+
InChIKeyUTBWFEIPPZVUSW-GXDHUFHOSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene (CID 143909617) is 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene is Cc1ccc(/C=C/c2ccc(C3=CC=C(c4ccccc4)C(F)C3F)cc2)c(F)c1F.
What is the InChIKey of 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
The InChIKey is UTBWFEIPPZVUSW-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H20F4/c1-17-7-11-21(25(29)24(17)28)14-10-18-8-12-20(13-9-18)23-16-15-22(26(30)27(23)31)19-5-3-2-4-6-19/h2-16,26-27H,1H3/b14-10+.
What are the key properties of 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene?
1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene has a molecular weight of 420.45 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[4-(5,6-difluoro-4-phenylcyclohexa-1,3-dien-1-yl)phenyl]ethenyl]-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 143909617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).