[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate

C30H41F5O4 — CID 162561142

IUPAC[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C(F)(F)OC(C)(F)F)CC4)c(F)c3)CC2)OC1
InChIInChI=1S/C30H41F5O4/c1-3-4-19-5-16-27(37-18-19)21-6-8-22(9-7-21)28(36)38-24-14-15-25(26(31)17-24)20-10-12-23(13-11-20)30(34,35)39-29(2,32)33/h14-15,17,19-23,27H,3-13,16,18H2,1-2H3
InChIKeyAKDICUGSFQYZLS-UHFFFAOYSA-N
MW560.64 g/mol
LogP8.63
Rot. Bonds9

About [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate

[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 162561142) has the molecular formula C30H41F5O4 and a molecular weight of 560.64 g/mol. Its IUPAC name is [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
PubChem CID162561142
Molecular FormulaC30H41F5O4
Molecular Weight560.64 g/mol
Exact Mass560.29
IUPAC Name[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C(F)(F)OC(C)(F)F)CC4)c(F)c3)CC2)OC1
InChIInChI=1S/C30H41F5O4/c1-3-4-19-5-16-27(37-18-19)21-6-8-22(9-7-21)28(36)38-24-14-15-25(26(31)17-24)20-10-12-23(13-11-20)30(34,35)39-29(2,32)33/h14-15,17,19-23,27H,3-13,16,18H2,1-2H3
InChIKeyAKDICUGSFQYZLS-UHFFFAOYSA-N
XLogP8.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
CID 58942461
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[3-fluoro-4-(trifluoromethyl)phenyl] 4-[4-(5-propyloxolan-2-yl)cyclohexyl]cyclohexane-1-carboxylate
CID 58555433
[4-(difluoromethoxy)phenyl] 4-propylcyclohexane-1-carboxylate
CID 19436452
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
(4-fluorophenyl) 4-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexane-1-carboxylate
CID 122502291
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(2R,5S)-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]oxane
CID 102407968

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate (CID 162561142) is [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate is CCCC1CCC(C2CCC(C(=O)Oc3ccc(C4CCC(C(F)(F)OC(C)(F)F)CC4)c(F)c3)CC2)OC1.
What is the InChIKey of [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is AKDICUGSFQYZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F5O4/c1-3-4-19-5-16-27(37-18-19)21-6-8-22(9-7-21)28(36)38-24-14-15-25(26(31)17-24)20-10-12-23(13-11-20)30(34,35)39-29(2,32)33/h14-15,17,19-23,27H,3-13,16,18H2,1-2H3.
What are the key properties of [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate?
[4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 560.64 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1-difluoroethoxy(difluoro)methyl]cyclohexyl]-3-fluorophenyl] 4-(5-propyloxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 162561142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).