[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate

C36H46F4O3 — CID 58453603

IUPAC[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(C2CCC(C3CCC(OC(=O)C4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C36H46F4O3/c1-3-4-21-42-31-20-19-30(34(39)35(31)40)25-8-6-23(7-9-25)24-14-16-28(17-15-24)43-36(41)27-12-10-26(11-13-27)29-18-5-22(2)32(37)33(29)38/h5,18-20,23-28H,3-4,6-17,21H2,1-2H3
InChIKeyKOGAHCIDLHKHGD-UHFFFAOYSA-N
MW602.75 g/mol
LogP10.08
Rot. Bonds9

About [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate

[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate (PubChem CID 58453603) has the molecular formula C36H46F4O3 and a molecular weight of 602.75 g/mol. Its IUPAC name is [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
PubChem CID58453603
Molecular FormulaC36H46F4O3
Molecular Weight602.75 g/mol
Exact Mass602.34
IUPAC Name[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
SMILESCCCCOc1ccc(C2CCC(C3CCC(OC(=O)C4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F
InChIInChI=1S/C36H46F4O3/c1-3-4-21-42-31-20-19-30(34(39)35(31)40)25-8-6-23(7-9-25)24-14-16-28(17-15-24)43-36(41)27-12-10-26(11-13-27)29-18-5-22(2)32(37)33(29)38/h5,18-20,23-28H,3-4,6-17,21H2,1-2H3
InChIKeyKOGAHCIDLHKHGD-UHFFFAOYSA-N
XLogP10.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856310
1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
[4-(2,3-difluoro-4-methylphenyl)cyclohex-3-en-1-yl] 4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 58453812
1-[(2,3-difluoro-4-hexoxyphenyl)methoxy]-4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-2,3-difluorobenzene
CID 88856456
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
CID 71001322

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate (CID 58453603) is [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate is CCCCOc1ccc(C2CCC(C3CCC(OC(=O)C4CCC(c5ccc(C)c(F)c5F)CC4)CC3)CC2)c(F)c1F.
What is the InChIKey of [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate?
The InChIKey is KOGAHCIDLHKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F4O3/c1-3-4-21-42-31-20-19-30(34(39)35(31)40)25-8-6-23(7-9-25)24-14-16-28(17-15-24)43-36(41)27-12-10-26(11-13-27)29-18-5-22(2)32(37)33(29)38/h5,18-20,23-28H,3-4,6-17,21H2,1-2H3.
What are the key properties of [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate?
[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate has a molecular weight of 602.75 g/mol, XLogP of 10.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58453603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).