[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene

C52H68F2O4 — CID 91159285

IUPAC[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene
SMILESCCCCCOOCC1CCC(C(=O)Oc2ccc(CCCCc3cc(F)c(C)c(F)c3)cc2)CC1.CCCc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C30H40F2O4.C22H28/c1-3-4-7-18-34-35-21-24-10-14-26(15-11-24)30(33)36-27-16-12-23(13-17-27)8-5-6-9-25-19-28(31)22(2)29(32)20-25;1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h12-13,16-17,19-20,24,26H,3-11,14-15,18,21H2,1-2H3;7-8,11-17,19H,3-6,9-10H2,1-2H3
InChIKeyMLSPLCPQSCOZOG-UHFFFAOYSA-N
MW795.11 g/mol
LogP14.29
Rot. Bonds18

About [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene

[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene (PubChem CID 91159285) has the molecular formula C52H68F2O4 and a molecular weight of 795.11 g/mol. Its IUPAC name is [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene
PubChem CID91159285
Molecular FormulaC52H68F2O4
Molecular Weight795.11 g/mol
Exact Mass794.51
IUPAC Name[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene
SMILESCCCCCOOCC1CCC(C(=O)Oc2ccc(CCCCc3cc(F)c(C)c(F)c3)cc2)CC1.CCCc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C30H40F2O4.C22H28/c1-3-4-7-18-34-35-21-24-10-14-26(15-11-24)30(33)36-27-16-12-23(13-17-27)8-5-6-9-25-19-28(31)22(2)29(32)20-25;1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h12-13,16-17,19-20,24,26H,3-11,14-15,18,21H2,1-2H3;7-8,11-17,19H,3-6,9-10H2,1-2H3
InChIKeyMLSPLCPQSCOZOG-UHFFFAOYSA-N
XLogP14.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
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
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
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-(3-methyl-5-octylphenyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 102533321
1-butyl-4-(4-propylcyclohexyl)cyclohexane;1-ethyl-4-(4-propylcyclohexyl)cyclohexane;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-propyl-4-(4-propylcyclohexyl)cyclohexane;1-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 158191473
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
(2-cyano-4-octylphenyl) 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 70580600
[4-(4-methylcyclohexyl)phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 59499026
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene?
The IUPAC name of [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene (CID 91159285) is [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene.
What is the SMILES notation for [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene?
The canonical SMILES for [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene is CCCCCOOCC1CCC(C(=O)Oc2ccc(CCCCc3cc(F)c(C)c(F)c3)cc2)CC1.CCCc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene?
The InChIKey is MLSPLCPQSCOZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O4.C22H28/c1-3-4-7-18-34-35-21-24-10-14-26(15-11-24)30(33)36-27-16-12-23(13-17-27)8-5-6-9-25-19-28(31)22(2)29(32)20-25;1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h12-13,16-17,19-20,24,26H,3-11,14-15,18,21H2,1-2H3;7-8,11-17,19H,3-6,9-10H2,1-2H3.
What are the key properties of [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene?
[4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene has a molecular weight of 795.11 g/mol, XLogP of 14.29, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,5-difluoro-4-methylphenyl)butyl]phenyl] 4-(pentylperoxymethyl)cyclohexane-1-carboxylate;1-(4-methylcyclohexyl)-4-(4-propylphenyl)benzene is sourced from PubChem (CID 91159285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).