1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

C88H110F4O3 — CID 163422511

IUPAC1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESC#CC(CCCCC)Cc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.CC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1.CCCCCC12CCC(c3ccc(-c4cc(F)c(OC(C)C)c(F)c4)cc3)(CC1)CC2
InChIInChI=1S/C30H44F2.C30H30O2.C28H36F2O/c1-4-7-8-10-22(6-3)21-27-19-20-28(30(32)29(27)31)26-17-15-25(16-18-26)24-13-11-23(9-5-2)12-14-24;1-20-10-12-21(13-11-20)24-18-31-27-16-14-22-6-2-4-8-25(22)29(27)30-26-9-5-3-7-23(26)15-17-28(30)32-19-24;1-4-5-6-11-27-12-15-28(16-13-27,17-14-27)23-9-7-21(8-10-23)22-18-24(29)26(25(30)19-22)31-20(2)3/h3,19-20,22-26H,4-5,7-18,21H2,1-2H3;2-9,14-17,20-21,24H,10-13,18-19H2,1H3;7-10,18-20H,4-6,11-17H2,1-3H3
InChIKeyAJQQIRPSKJNGPL-UHFFFAOYSA-N
MW1291.84 g/mol
LogP25.68
Rot. Bonds19

About 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene

1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (PubChem CID 163422511) has the molecular formula C88H110F4O3 and a molecular weight of 1291.84 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
PubChem CID163422511
Molecular FormulaC88H110F4O3
Molecular Weight1291.84 g/mol
Exact Mass1290.84
IUPAC Name1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
SMILESC#CC(CCCCC)Cc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.CC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1.CCCCCC12CCC(c3ccc(-c4cc(F)c(OC(C)C)c(F)c4)cc3)(CC1)CC2
InChIInChI=1S/C30H44F2.C30H30O2.C28H36F2O/c1-4-7-8-10-22(6-3)21-27-19-20-28(30(32)29(27)31)26-17-15-25(16-18-26)24-13-11-23(9-5-2)12-14-24;1-20-10-12-21(13-11-20)24-18-31-27-16-14-22-6-2-4-8-25(22)29(27)30-26-9-5-3-7-23(26)15-17-28(30)32-19-24;1-4-5-6-11-27-12-15-28(16-13-27,17-14-27)23-9-7-21(8-10-23)22-18-24(29)26(25(30)19-22)31-20(2)3/h3,19-20,22-26H,4-5,7-18,21H2,1-2H3;2-9,14-17,20-21,24H,10-13,18-19H2,1H3;7-10,18-20H,4-6,11-17H2,1-3H3
InChIKeyAJQQIRPSKJNGPL-UHFFFAOYSA-N
XLogP25.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.84
LogP ≤ 525.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene with MolForge

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Related Compounds

1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene;[2-[[4-(4-methylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;1-methyl-4-[4-(2-methylbutoxy)phenyl]benzene;1-methyl-4-[4-(2-methylbutyl)phenyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
CID 158256602
4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]-1-oxaspiro[2.5]octane;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;2,3-difluoro-1-oct-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;molecular hydrogen;14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 162290089
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 20816614
14-(4-pentylcyclohexyl)-5,23-bis[4-(4-propylcyclohexyl)phenyl]-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3(8),4,6,9,18,20(25),21,23-decaene
CID 135351713
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-oct-1-yn-3-yloxybenzene;1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate;2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]propyl 4-(4-pentylcyclohexyl)benzoate
CID 161487040
2,3-difluoro-1-hept-1-yn-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123774503
2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134474882
2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737924
14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene
CID 123556849
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The IUPAC name of 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene (CID 163422511) is 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The canonical SMILES for 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is C#CC(CCCCC)Cc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.CC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1.CCCCCC12CCC(c3ccc(-c4cc(F)c(OC(C)C)c(F)c4)cc3)(CC1)CC2.
What is the InChIKey of 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
The InChIKey is AJQQIRPSKJNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2.C30H30O2.C28H36F2O/c1-4-7-8-10-22(6-3)21-27-19-20-28(30(32)29(27)31)26-17-15-25(16-18-26)24-13-11-23(9-5-2)12-14-24;1-20-10-12-21(13-11-20)24-18-31-27-16-14-22-6-2-4-8-25(22)29(27)30-26-9-5-3-7-23(26)15-17-28(30)32-19-24;1-4-5-6-11-27-12-15-28(16-13-27,17-14-27)23-9-7-21(8-10-23)22-18-24(29)26(25(30)19-22)31-20(2)3/h3,19-20,22-26H,4-5,7-18,21H2,1-2H3;2-9,14-17,20-21,24H,10-13,18-19H2,1H3;7-10,18-20H,4-6,11-17H2,1-3H3.
What are the key properties of 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene?
1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene has a molecular weight of 1291.84 g/mol, XLogP of 25.68, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-propan-2-yloxyphenyl)phenyl]-4-pentylbicyclo[2.2.2]octane;1-(2-ethynylheptyl)-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;14-(4-methylcyclohexyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene is sourced from PubChem (CID 163422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).