5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene

C28H30F6O — CID 122502084

IUPAC5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
SMILESCc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C28H30F6O/c1-17-2-13-23(24(29)14-17)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22/h2-4,13-16,18-21H,5-12H2,1H3/b4-3+
InChIKeyYETIDGVDEFCZRB-ONEGZZNKSA-N
MW496.54 g/mol
LogP8.86
Rot. Bonds6

About 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 122502084) has the molecular formula C28H30F6O and a molecular weight of 496.54 g/mol. Its IUPAC name is 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID122502084
Molecular FormulaC28H30F6O
Molecular Weight496.54 g/mol
Exact Mass496.22
IUPAC Name5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
SMILESCc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1
InChIInChI=1S/C28H30F6O/c1-17-2-13-23(24(29)14-17)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22/h2-4,13-16,18-21H,5-12H2,1H3/b4-3+
InChIKeyYETIDGVDEFCZRB-ONEGZZNKSA-N
XLogP8.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene (CID 122502084) is 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene is Cc1ccc(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(F)c(F)c4)CC3)CC2)c(F)c1.
What is the InChIKey of 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is YETIDGVDEFCZRB-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H30F6O/c1-17-2-13-23(24(29)14-17)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)28(33,34)35-22-15-25(30)27(32)26(31)16-22/h2-4,13-16,18-21H,5-12H2,1H3/b4-3+.
What are the key properties of 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 496.54 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-[(E)-2-[4-(2-fluoro-4-methylphenyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 122502084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).