(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol

C22H31BrF2O3 — CID 122215549

IUPAC(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
SMILESCCCC1CCC([C@@H]2C[C@@](O)(c3ccc(OCC)c(F)c3F)[C@H](Br)CO2)CC1
InChIInChI=1S/C22H31BrF2O3/c1-3-5-14-6-8-15(9-7-14)18-12-22(26,19(23)13-28-18)16-10-11-17(27-4-2)21(25)20(16)24/h10-11,14-15,18-19,26H,3-9,12-13H2,1-2H3/t14?,15?,18-,19+,22+/m0/s1
InChIKeyVWVSLYZEPFHKCF-LMJIOSOOSA-N
MW461.39 g/mol
LogP5.71
Rot. Bonds6

About (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol

(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol (PubChem CID 122215549) has the molecular formula C22H31BrF2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
PubChem CID122215549
Molecular FormulaC22H31BrF2O3
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Name(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol
SMILESCCCC1CCC([C@@H]2C[C@@](O)(c3ccc(OCC)c(F)c3F)[C@H](Br)CO2)CC1
InChIInChI=1S/C22H31BrF2O3/c1-3-5-14-6-8-15(9-7-14)18-12-22(26,19(23)13-28-18)16-10-11-17(27-4-2)21(25)20(16)24/h10-11,14-15,18-19,26H,3-9,12-13H2,1-2H3/t14?,15?,18-,19+,22+/m0/s1
InChIKeyVWVSLYZEPFHKCF-LMJIOSOOSA-N
XLogP5.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-2-(4-propylcyclohexyl)oxane
CID 58535630
1-(4-ethoxy-3-fluoro-2-methylphenyl)-2-[5-(4-propylcyclohexyl)oxan-2-yl]ethanone
CID 118283724
1-(4-ethoxy-2,3-difluorophenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexan-1-ol
CID 151722101
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
CID 122215540
3-(4-ethoxy-2,3-difluorophenyl)-6-[4-(4-propylcyclohexyl)cyclohexyl]oxan-2-one
CID 67957588
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
3-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-6-(4-propylcyclohexyl)oxan-2-one
CID 58535616
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
2-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]-5-(5-propyloxan-2-yl)oxane
CID 58535519
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol?
The IUPAC name of (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol (CID 122215549) is (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol.
What is the SMILES notation for (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol?
The canonical SMILES for (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol is CCCC1CCC([C@@H]2C[C@@](O)(c3ccc(OCC)c(F)c3F)[C@H](Br)CO2)CC1.
What is the InChIKey of (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol?
The InChIKey is VWVSLYZEPFHKCF-LMJIOSOOSA-N. The full InChI is InChI=1S/C22H31BrF2O3/c1-3-5-14-6-8-15(9-7-14)18-12-22(26,19(23)13-28-18)16-10-11-17(27-4-2)21(25)20(16)24/h10-11,14-15,18-19,26H,3-9,12-13H2,1-2H3/t14?,15?,18-,19+,22+/m0/s1.
What are the key properties of (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol?
(2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol has a molecular weight of 461.39 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-bromo-4-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxan-4-ol is sourced from PubChem (CID 122215549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).