dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid

C67H104Cl2F4O5 — CID 160853385

IUPACdichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(c3ccc(O)c(F)c3F)CC2)CC1.CCCCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1.ClCCl
InChIInChI=1S/C33H50F2O2.C21H30F2O.C12H22O2.CH2Cl2/c1-3-5-6-8-24-11-15-28(16-12-24)33(36)37-30-22-21-29(31(34)32(30)35)27-19-17-26(18-20-27)25-13-9-23(7-4-2)10-14-25;1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24)21(23)20(18)22;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;2-1-3/h21-28H,3-20H2,1-2H3;12-17,24H,2-11H2,1H3;10-11H,2-9H2,1H3,(H,13,14);1H2
InChIKeySJOAUQPCGSVRQP-UHFFFAOYSA-N
MW1136.46 g/mol
LogP21.57
Rot. Bonds19

About dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid

dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid (PubChem CID 160853385) has the molecular formula C67H104Cl2F4O5 and a molecular weight of 1136.46 g/mol. Its IUPAC name is dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namedichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid
PubChem CID160853385
Molecular FormulaC67H104Cl2F4O5
Molecular Weight1136.46 g/mol
Exact Mass1134.72
IUPAC Namedichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(c3ccc(O)c(F)c3F)CC2)CC1.CCCCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1.ClCCl
InChIInChI=1S/C33H50F2O2.C21H30F2O.C12H22O2.CH2Cl2/c1-3-5-6-8-24-11-15-28(16-12-24)33(36)37-30-22-21-29(31(34)32(30)35)27-19-17-26(18-20-27)25-13-9-23(7-4-2)10-14-25;1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24)21(23)20(18)22;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;2-1-3/h21-28H,3-20H2,1-2H3;12-17,24H,2-11H2,1H3;10-11H,2-9H2,1H3,(H,13,14);1H2
InChIKeySJOAUQPCGSVRQP-UHFFFAOYSA-N
XLogP21.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.46
LogP ≤ 521.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 2,2-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 101167001
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid?
The IUPAC name of dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid (CID 160853385) is dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid.
What is the SMILES notation for dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid?
The canonical SMILES for dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid is CCCC1CCC(C2CCC(c3ccc(O)c(F)c3F)CC2)CC1.CCCCCC1CCC(C(=O)O)CC1.CCCCCC1CCC(C(=O)Oc2ccc(C3CCC(C4CCC(CCC)CC4)CC3)c(F)c2F)CC1.ClCCl.
What is the InChIKey of dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid?
The InChIKey is SJOAUQPCGSVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50F2O2.C21H30F2O.C12H22O2.CH2Cl2/c1-3-5-6-8-24-11-15-28(16-12-24)33(36)37-30-22-21-29(31(34)32(30)35)27-19-17-26(18-20-27)25-13-9-23(7-4-2)10-14-25;1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-13-19(24)21(23)20(18)22;1-2-3-4-5-10-6-8-11(9-7-10)12(13)14;2-1-3/h21-28H,3-20H2,1-2H3;12-17,24H,2-11H2,1H3;10-11H,2-9H2,1H3,(H,13,14);1H2.
What are the key properties of dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid?
dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid has a molecular weight of 1136.46 g/mol, XLogP of 21.57, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 160853385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).