4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene

C35H43ClF4O — CID 76699947

IUPAC4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
SMILESCC=CCC1CCC(C2CCC(c3ccc(C4CCC(C(F)(F)Oc5ccc(Cl)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C35H43ClF4O/c1-2-3-4-23-5-7-24(8-6-23)25-9-11-26(12-10-25)28-15-19-31(33(37)21-28)27-13-16-29(17-14-27)35(39,40)41-30-18-20-32(36)34(38)22-30/h2-3,15,18-27,29H,4-14,16-17H2,1H3
InChIKeyQFZHLPWFZNRQIV-UHFFFAOYSA-N
MW591.17 g/mol
LogP11.61
Rot. Bonds8

About 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene

4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene (PubChem CID 76699947) has the molecular formula C35H43ClF4O and a molecular weight of 591.17 g/mol. Its IUPAC name is 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
PubChem CID76699947
Molecular FormulaC35H43ClF4O
Molecular Weight591.17 g/mol
Exact Mass590.29
IUPAC Name4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene
SMILESCC=CCC1CCC(C2CCC(c3ccc(C4CCC(C(F)(F)Oc5ccc(Cl)c(F)c5)CC4)c(F)c3)CC2)CC1
InChIInChI=1S/C35H43ClF4O/c1-2-3-4-23-5-7-24(8-6-23)25-9-11-26(12-10-25)28-15-19-31(33(37)21-28)27-13-16-29(17-14-27)35(39,40)41-30-18-20-32(36)34(38)22-30/h2-3,15,18-27,29H,4-14,16-17H2,1H3
InChIKeyQFZHLPWFZNRQIV-UHFFFAOYSA-N
XLogP11.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.17
LogP ≤ 511.61
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-[4-[difluoro-(3-fluoro-4-pent-3-enylphenoxy)methyl]cyclohexyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 76699954
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
5-[4-[difluoro-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]cyclohexyl]methoxy]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 143908554
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
CID 139724798
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
2-(4-chloro-3-fluorophenyl)-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384203
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
4-[difluoro-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1-(1,2,2-trifluoroethenoxy)benzene
CID 123290096
2-[(E)-but-2-enoxy]-6-(4-chloro-3-fluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866077
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
1-[4-[4-[(E)-but-2-enyl]cyclohexyl]cyclohexyl]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 23574074

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene?
The IUPAC name of 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene (CID 76699947) is 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene.
What is the SMILES notation for 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene?
The canonical SMILES for 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene is CC=CCC1CCC(C2CCC(c3ccc(C4CCC(C(F)(F)Oc5ccc(Cl)c(F)c5)CC4)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene?
The InChIKey is QFZHLPWFZNRQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClF4O/c1-2-3-4-23-5-7-24(8-6-23)25-9-11-26(12-10-25)28-15-19-31(33(37)21-28)27-13-16-29(17-14-27)35(39,40)41-30-18-20-32(36)34(38)22-30/h2-3,15,18-27,29H,4-14,16-17H2,1H3.
What are the key properties of 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene?
4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene has a molecular weight of 591.17 g/mol, XLogP of 11.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-but-2-enylcyclohexyl)cyclohexyl]-1-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]cyclohexyl]-2-fluorobenzene is sourced from PubChem (CID 76699947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).