[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate

C27H38F2O5 — CID 118594208

IUPAC[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate
SMILESCCCC1(F)COC(c2ccc(OC(=O)C3CCC(C4CCC(CC)CC4)OC3)c(F)c2)OC1
InChIInChI=1S/C27H38F2O5/c1-3-13-27(29)16-32-26(33-17-27)20-9-12-24(22(28)14-20)34-25(30)21-10-11-23(31-15-21)19-7-5-18(4-2)6-8-19/h9,12,14,18-19,21,23,26H,3-8,10-11,13,15-17H2,1-2H3
InChIKeyRQDJZWDOKLPLNH-UHFFFAOYSA-N
MW480.59 g/mol
LogP6.30
Rot. Bonds7

About [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate

[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate (PubChem CID 118594208) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate
PubChem CID118594208
Molecular FormulaC27H38F2O5
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate
SMILESCCCC1(F)COC(c2ccc(OC(=O)C3CCC(C4CCC(CC)CC4)OC3)c(F)c2)OC1
InChIInChI=1S/C27H38F2O5/c1-3-13-27(29)16-32-26(33-17-27)20-9-12-24(22(28)14-20)34-25(30)21-10-11-23(31-15-21)19-7-5-18(4-2)6-8-19/h9,12,14,18-19,21,23,26H,3-8,10-11,13,15-17H2,1-2H3
InChIKeyRQDJZWDOKLPLNH-UHFFFAOYSA-N
XLogP6.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
CID 118594081
2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594214
2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213
5-fluoro-2-[3-fluoro-4-[2-(6-propyloxan-3-yl)ethyl]phenyl]-5-propyl-1,3-dioxane
CID 118594060
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 118594159
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594178
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765540
(4-propylphenyl) 4-[2-(5-fluoro-5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexane-1-carboxylate
CID 118594091
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate?
The IUPAC name of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate (CID 118594208) is [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate.
What is the SMILES notation for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate?
The canonical SMILES for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate is CCCC1(F)COC(c2ccc(OC(=O)C3CCC(C4CCC(CC)CC4)OC3)c(F)c2)OC1.
What is the InChIKey of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate?
The InChIKey is RQDJZWDOKLPLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-3-13-27(29)16-32-26(33-17-27)20-9-12-24(22(28)14-20)34-25(30)21-10-11-23(31-15-21)19-7-5-18(4-2)6-8-19/h9,12,14,18-19,21,23,26H,3-8,10-11,13,15-17H2,1-2H3.
What are the key properties of [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate?
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate is sourced from PubChem (CID 118594208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).