2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene

C36H37F3O — CID 77345703

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=CC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H37F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,12-14,16-21,23-26H,2,6-11,15,22H2,1H3
InChIKeyOERGSVTVTBHKPP-UHFFFAOYSA-N
MW542.69 g/mol
LogP10.57
Rot. Bonds8

About 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene

2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (PubChem CID 77345703) has the molecular formula C36H37F3O and a molecular weight of 542.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
PubChem CID77345703
Molecular FormulaC36H37F3O
Molecular Weight542.69 g/mol
Exact Mass542.28
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=CC)CC5)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C36H37F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,12-14,16-21,23-26H,2,6-11,15,22H2,1H3
InChIKeyOERGSVTVTBHKPP-UHFFFAOYSA-N
XLogP10.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345698
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
CID 67739673
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67739466
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 67739632
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350
1-(4-cyclohexylcyclohexen-1-yl)-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67739870
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67738928
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-1-enoxy]benzene
CID 88998246
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
CID 67731642
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-methylbenzene
CID 67739102

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene (CID 77345703) is 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(-c3ccc(C4=CCC(C5CCC(C=CC)CC5)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?
The InChIKey is OERGSVTVTBHKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3O/c1-3-5-24-6-8-25(9-7-24)26-10-14-28(15-11-26)31-19-18-30(23-33(31)37)27-12-16-29(17-13-27)32-20-21-34(40-22-4-2)36(39)35(32)38/h3-5,12-14,16-21,23-26H,2,6-11,15,22H2,1H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene has a molecular weight of 542.69 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-prop-2-enoxybenzene is sourced from PubChem (CID 77345703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).