3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene

C30H42F4O — CID 154547462

IUPAC3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
SMILESCC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C30H42F4O/c1-20-3-7-23(8-4-20)19-35-27-18-17-26(28(29(27)31)30(32,33)34)16-11-22-9-14-25(15-10-22)24-12-5-21(2)6-13-24/h11,16-18,20-25H,3-10,12-15,19H2,1-2H3/b16-11+
InChIKeyPEVTVVKUODVCRL-LFIBNONCSA-N
MW494.66 g/mol
LogP9.70
Rot. Bonds6

About 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene

3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene (PubChem CID 154547462) has the molecular formula C30H42F4O and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
PubChem CID154547462
Molecular FormulaC30H42F4O
Molecular Weight494.66 g/mol
Exact Mass494.32
IUPAC Name3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
SMILESCC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1
InChIInChI=1S/C30H42F4O/c1-20-3-7-23(8-4-20)19-35-27-18-17-26(28(29(27)31)30(32,33)34)16-11-22-9-14-25(15-10-22)24-12-5-21(2)6-13-24/h11,16-18,20-25H,3-10,12-15,19H2,1-2H3/b16-11+
InChIKeyPEVTVVKUODVCRL-LFIBNONCSA-N
XLogP9.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
3-chloro-1-ethoxy-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 143286528
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
1-[2,3-difluoro-4-[[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]cyclohexyl]methoxy]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123582107
2-[(4-ethenyl-2,3-difluorophenoxy)methyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 144724169
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
2-[(4-ethoxy-2,3-difluorophenoxy)methyl]-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967247
4-[[4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]methoxy]-2-phosphanylbenzene-1,3-diol
CID 143639288

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene (CID 154547462) is 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene is CC1CCC(COc2ccc(/C=C/C3CCC(C4CCC(C)CC4)CC3)c(C(F)(F)F)c2F)CC1.
What is the InChIKey of 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene?
The InChIKey is PEVTVVKUODVCRL-LFIBNONCSA-N. The full InChI is InChI=1S/C30H42F4O/c1-20-3-7-23(8-4-20)19-35-27-18-17-26(28(29(27)31)30(32,33)34)16-11-22-9-14-25(15-10-22)24-12-5-21(2)6-13-24/h11,16-18,20-25H,3-10,12-15,19H2,1-2H3/b16-11+.
What are the key properties of 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene?
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene has a molecular weight of 494.66 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 154547462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).