[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol

C41H44F8O4 — CID 134273748

IUPAC[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol
SMILESCOc1ccc(CCc2ccc(OCCCCCC(F)(F)CCCCCOc3ccc(CCc4ccc(CO)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C41H44F8O4/c1-51-36-19-16-30(38(45)40(36)47)11-9-28-15-18-33(25-35(28)43)53-23-7-3-5-21-41(48,49)20-4-2-6-22-52-32-17-14-27(34(42)24-32)8-10-29-12-13-31(26-50)39(46)37(29)44/h12-19,24-25,50H,2-11,20-23,26H2,1H3
InChIKeyODPFJBHFLKJGLA-UHFFFAOYSA-N
MW752.78 g/mol
LogP10.81
Rot. Bonds22

About [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol

[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol (PubChem CID 134273748) has the molecular formula C41H44F8O4 and a molecular weight of 752.78 g/mol. Its IUPAC name is [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol
PubChem CID134273748
Molecular FormulaC41H44F8O4
Molecular Weight752.78 g/mol
Exact Mass752.31
IUPAC Name[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol
SMILESCOc1ccc(CCc2ccc(OCCCCCC(F)(F)CCCCCOc3ccc(CCc4ccc(CO)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C41H44F8O4/c1-51-36-19-16-30(38(45)40(36)47)11-9-28-15-18-33(25-35(28)43)53-23-7-3-5-21-41(48,49)20-4-2-6-22-52-32-17-14-27(34(42)24-32)8-10-29-12-13-31(26-50)39(46)37(29)44/h12-19,24-25,50H,2-11,20-23,26H2,1H3
InChIKeyODPFJBHFLKJGLA-UHFFFAOYSA-N
XLogP10.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol 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

1-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]phenyl]ethyl]-2,3-difluoro-4-methoxybenzene
CID 122542448
1-butoxy-4-[2-[4-[13-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]-3-fluorophenoxy]-7,7-difluorotridecoxy]-2-fluorophenyl]ethyl]-2,3-difluorobenzene
CID 134273785
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239
(3-chloro-2-fluoro-4-methoxyphenyl)methanol
CID 84662935
(3-fluoro-4-methoxyphenoxy)methanol
CID 89257829
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
(5-ethoxy-2-methoxyphenyl)methanol
CID 82643938
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
2-(4-ethoxy-2-fluorophenyl)ethanol
CID 117279842
[4-[2-[4-(4-ethoxy-2-fluorophenyl)cyclohexyl]ethyl]-2,3-difluorophenyl]methanol
CID 58141205
1-(2,2-difluorooctyl)-2,3-difluoro-4-[4-(4-octoxyphenyl)phenyl]benzene
CID 21335708
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol?
The IUPAC name of [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol (CID 134273748) is [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol.
What is the SMILES notation for [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol?
The canonical SMILES for [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol is COc1ccc(CCc2ccc(OCCCCCC(F)(F)CCCCCOc3ccc(CCc4ccc(CO)c(F)c4F)c(F)c3)cc2F)c(F)c1F.
What is the InChIKey of [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol?
The InChIKey is ODPFJBHFLKJGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F8O4/c1-51-36-19-16-30(38(45)40(36)47)11-9-28-15-18-33(25-35(28)43)53-23-7-3-5-21-41(48,49)20-4-2-6-22-52-32-17-14-27(34(42)24-32)8-10-29-12-13-31(26-50)39(46)37(29)44/h12-19,24-25,50H,2-11,20-23,26H2,1H3.
What are the key properties of [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol?
[4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol has a molecular weight of 752.78 g/mol, XLogP of 10.81, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[11-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethyl]-3-fluorophenoxy]-6,6-difluoroundecoxy]-2-fluorophenyl]ethyl]-2,3-difluorophenyl]methanol is sourced from PubChem (CID 134273748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).