1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

C57H72F2O2 — CID 159594681

IUPAC1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCc1ccc(-c2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2)cc1
InChIInChI=1S/C31H48O2.C26H24F2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26;1-3-5-19-7-12-22(13-8-19)23-14-9-20(10-15-23)11-16-24-25(27)17-21(6-4-2)18-26(24)28/h19-27,29H,3-18H2,1-2H3;7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyMKRMAGLECUNFTJ-UHFFFAOYSA-N
MW827.20 g/mol
LogP16.02
Rot. Bonds13

About 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate

1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 159594681) has the molecular formula C57H72F2O2 and a molecular weight of 827.20 g/mol. Its IUPAC name is 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID159594681
Molecular FormulaC57H72F2O2
Molecular Weight827.20 g/mol
Exact Mass826.55
IUPAC Name1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCc1ccc(-c2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2)cc1
InChIInChI=1S/C31H48O2.C26H24F2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26;1-3-5-19-7-12-22(13-8-19)23-14-9-20(10-15-23)11-16-24-25(27)17-21(6-4-2)18-26(24)28/h19-27,29H,3-18H2,1-2H3;7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyMKRMAGLECUNFTJ-UHFFFAOYSA-N
XLogP16.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.20
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;(3,4-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate;4-[2-fluoro-4-(4-propylphenyl)phenyl]benzonitrile;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate;[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 158854286
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene;2-fluoro-4-(4-methylcyclohexyl)-1-[2-(4-methylphenyl)ethynyl]benzene;1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;1-methyl-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]ethynyl]benzene;1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexanecarbonyl)oxybenzoate
CID 159008864
[4-(4-formylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 174302537
1,3-difluoro-2-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;1,3-difluoro-2-methyl-5-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1,3-difluoro-2-methyl-5-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;2-fluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;2-fluoro-1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;(3-fluoro-4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene;1-methyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene;(4-methylphenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 160899076
[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene
CID 91159285
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
1-butyl-4-[2-[4-[4-(4-butylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-butylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate;1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene;1,2-difluoro-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-ethylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate;1-(4-hexylcyclohexyl)-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]benzene;1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;bis(1-pentyl-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene);(4-pentylphenyl) 4-[2-(4-hexylphenyl)ethynyl]benzoate;(4-pentylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;1-pentyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene;(4-propylphenyl) 4-[2-(4-pentylphenyl)ethynyl]benzoate;(4-propylphenyl) 4-[2-(4-propylphenyl)ethynyl]benzoate
CID 161382018
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate (CID 159594681) is 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is CCCC1CCC(c2ccc(OC(=O)C3CCC(C4CCC(CCC)CC4)CC3)cc2)CC1.CCCc1ccc(-c2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2)cc1.
What is the InChIKey of 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is MKRMAGLECUNFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2.C26H24F2/c1-3-5-23-7-11-25(12-8-23)27-15-17-29(18-16-27)31(32)33-30-21-19-28(20-22-30)26-13-9-24(6-4-2)10-14-26;1-3-5-19-7-12-22(13-8-19)23-14-9-20(10-15-23)11-16-24-25(27)17-21(6-4-2)18-26(24)28/h19-27,29H,3-18H2,1-2H3;7-10,12-15,17-18H,3-6H2,1-2H3.
What are the key properties of 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate?
1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 827.20 g/mol, XLogP of 16.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-propyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene;[4-(4-propylcyclohexyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159594681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).