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

C25H32F4O3 — CID 139866178

IUPAC[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC(F)F)c(F)c3F)C2)CC1
InChIInChI=1S/C25H32F4O3/c1-14-5-7-15(8-6-14)16-9-10-18-17(13-16)3-2-4-19(18)24(30)31-20-11-12-21(32-25(28)29)23(27)22(20)26/h11-12,14-19,25H,2-10,13H2,1H3
InChIKeyQMCVOQCQLAGXDT-UHFFFAOYSA-N
MW456.52 g/mol
LogP7.13
Rot. Bonds5

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

[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866178) has the molecular formula C25H32F4O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139866178
Molecular FormulaC25H32F4O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(OC(F)F)c(F)c3F)C2)CC1
InChIInChI=1S/C25H32F4O3/c1-14-5-7-15(8-6-14)16-9-10-18-17(13-16)3-2-4-19(18)24(30)31-20-11-12-21(32-25(28)29)23(27)22(20)26/h11-12,14-19,25H,2-10,13H2,1H3
InChIKeyQMCVOQCQLAGXDT-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 57.13
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)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866178) is [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)-2,3-difluorophenyl] 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)c(F)c3F)C2)CC1.
What is the InChIKey of [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is QMCVOQCQLAGXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4O3/c1-14-5-7-15(8-6-14)16-9-10-18-17(13-16)3-2-4-19(18)24(30)31-20-11-12-21(32-25(28)29)23(27)22(20)26/h11-12,14-19,25H,2-10,13H2,1H3.
What are the key properties of [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).