[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C25H34F2O3 — CID 139866482

IUPAC[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC(F)F)cc3)C2)CC1
InChIInChI=1S/C25H34F2O3/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(28)29-20-10-12-21(13-11-20)30-25(26)27/h10-13,16-19,22-23,25H,2-9,14-15H2,1H3
InChIKeyYDORFHZJOHUAOY-UHFFFAOYSA-N
MW420.54 g/mol
LogP6.85
Rot. Bonds5

About [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866482) has the molecular formula C25H34F2O3 and a molecular weight of 420.54 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139866482
Molecular FormulaC25H34F2O3
Molecular Weight420.54 g/mol
Exact Mass420.25
IUPAC Name[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC(F)F)cc3)C2)CC1
InChIInChI=1S/C25H34F2O3/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(28)29-20-10-12-21(13-11-20)30-25(26)27/h10-13,16-19,22-23,25H,2-9,14-15H2,1H3
InChIKeyYDORFHZJOHUAOY-UHFFFAOYSA-N
XLogP6.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866482) is [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC(F)F)cc3)C2)CC1.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is YDORFHZJOHUAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O3/c1-16-5-7-17(8-6-16)18-9-14-22-19(15-18)3-2-4-23(22)24(28)29-20-10-12-21(13-11-20)30-25(26)27/h10-13,16-19,22-23,25H,2-9,14-15H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).