4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane

C31H45FO5 — CID 139377464

IUPAC4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane
SMILESCCO[C@@H](CC(C)C)c1cc(F)c(CC(C)C[C@H](OC2CCOCC2)c2ccccc2OC)cc1OC
InChIInChI=1S/C31H45FO5/c1-7-36-30(16-21(2)3)26-20-27(32)23(19-29(26)34-6)17-22(4)18-31(37-24-12-14-35-15-13-24)25-10-8-9-11-28(25)33-5/h8-11,19-22,24,30-31H,7,12-18H2,1-6H3/t22?,30-,31-/m0/s1
InChIKeyPYCAGVSZKWMFTG-XCFOVOSNSA-N
MW516.69 g/mol
LogP7.47
Rot. Bonds14

About 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane

4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane (PubChem CID 139377464) has the molecular formula C31H45FO5 and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane.

Molecular Properties

Compound Name4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane
PubChem CID139377464
Molecular FormulaC31H45FO5
Molecular Weight516.69 g/mol
Exact Mass516.33
IUPAC Name4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane
SMILESCCO[C@@H](CC(C)C)c1cc(F)c(CC(C)C[C@H](OC2CCOCC2)c2ccccc2OC)cc1OC
InChIInChI=1S/C31H45FO5/c1-7-36-30(16-21(2)3)26-20-27(32)23(19-29(26)34-6)17-22(4)18-31(37-24-12-14-35-15-13-24)25-10-8-9-11-28(25)33-5/h8-11,19-22,24,30-31H,7,12-18H2,1-6H3/t22?,30-,31-/m0/s1
InChIKeyPYCAGVSZKWMFTG-XCFOVOSNSA-N
XLogP7.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane?
The IUPAC name of 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane (CID 139377464) is 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane.
What is the SMILES notation for 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane?
The canonical SMILES for 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane is CCO[C@@H](CC(C)C)c1cc(F)c(CC(C)C[C@H](OC2CCOCC2)c2ccccc2OC)cc1OC.
What is the InChIKey of 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane?
The InChIKey is PYCAGVSZKWMFTG-XCFOVOSNSA-N. The full InChI is InChI=1S/C31H45FO5/c1-7-36-30(16-21(2)3)26-20-27(32)23(19-29(26)34-6)17-22(4)18-31(37-24-12-14-35-15-13-24)25-10-8-9-11-28(25)33-5/h8-11,19-22,24,30-31H,7,12-18H2,1-6H3/t22?,30-,31-/m0/s1.
What are the key properties of 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane?
4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane has a molecular weight of 516.69 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-4-[4-[(1S)-1-ethoxy-3-methylbutyl]-2-fluoro-5-methoxyphenyl]-1-(2-methoxyphenyl)-3-methylbutoxy]oxane is sourced from PubChem (CID 139377464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).