[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate

C30H42F2O3 — CID 71001322

IUPAC[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
SMILESCCCCCCOc1ccc(C2CCC(OC(=O)C3CCC4C(CCC)=CCC34)CC2)c(F)c1F
InChIInChI=1S/C30H42F2O3/c1-3-5-6-7-19-34-27-18-17-24(28(31)29(27)32)21-9-12-22(13-10-21)35-30(33)26-16-15-23-20(8-4-2)11-14-25(23)26/h11,17-18,21-23,25-26H,3-10,12-16,19H2,1-2H3
InChIKeyJXUCAMYLFQQMMX-UHFFFAOYSA-N
MW488.66 g/mol
LogP8.27
Rot. Bonds11

About [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate

[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 71001322) has the molecular formula C30H42F2O3 and a molecular weight of 488.66 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
PubChem CID71001322
Molecular FormulaC30H42F2O3
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
SMILESCCCCCCOc1ccc(C2CCC(OC(=O)C3CCC4C(CCC)=CCC34)CC2)c(F)c1F
InChIInChI=1S/C30H42F2O3/c1-3-5-6-7-19-34-27-18-17-24(28(31)29(27)32)21-9-12-22(13-10-21)35-30(33)26-16-15-23-20(8-4-2)11-14-25(23)26/h11,17-18,21-23,25-26H,3-10,12-16,19H2,1-2H3
InChIKeyJXUCAMYLFQQMMX-UHFFFAOYSA-N
XLogP8.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603
3-[4-(2,3-difluoro-4-propoxyphenyl)-2,3-difluorophenyl]-6-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001204
6-[[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxymethyl]-3-propyl-1,2,3,3a,4,6a-hexahydropentalene
CID 71001296
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-[2-(2,3-difluoro-4-pentoxyphenyl)ethyl]-4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 122643372
[4-[2,3-difluoro-4-(4-propoxycyclohexyl)phenyl]cyclohexyl] 4-butoxy-2,3-difluorobenzoate
CID 89431052
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]ethyl-[7-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]heptyl]phosphinic acid
CID 176592309
bis[8-[2,3-difluoro-4-(4-pentylcyclohexyl)phenoxy]octyl]phosphinic acid
CID 176592292

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate (CID 71001322) is [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate is CCCCCCOc1ccc(C2CCC(OC(=O)C3CCC4C(CCC)=CCC34)CC2)c(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is JXUCAMYLFQQMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O3/c1-3-5-6-7-19-34-27-18-17-24(28(31)29(27)32)21-9-12-22(13-10-21)35-30(33)26-16-15-23-20(8-4-2)11-14-25(23)26/h11,17-18,21-23,25-26H,3-10,12-16,19H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
[4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 488.66 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-hexoxyphenyl)cyclohexyl] 4-propyl-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 71001322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).