4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol

C40H36F6O4 — CID 134277442

IUPAC4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol
SMILESCCOc1ccc(C#Cc2ccc(OCCCCC(C)CCCCOc3ccc(C#Cc4ccc(O)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C40H36F6O4/c1-3-48-36-21-17-30(38(44)40(36)46)13-11-28-15-19-32(25-34(28)42)50-23-7-5-9-26(2)8-4-6-22-49-31-18-14-27(33(41)24-31)10-12-29-16-20-35(47)39(45)37(29)43/h14-21,24-26,47H,3-9,22-23H2,1-2H3
InChIKeyGLHLVVCDKKUHOV-UHFFFAOYSA-N
MW694.71 g/mol
LogP9.86
Rot. Bonds14

About 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol

4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol (PubChem CID 134277442) has the molecular formula C40H36F6O4 and a molecular weight of 694.71 g/mol. Its IUPAC name is 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol
PubChem CID134277442
Molecular FormulaC40H36F6O4
Molecular Weight694.71 g/mol
Exact Mass694.25
IUPAC Name4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol
SMILESCCOc1ccc(C#Cc2ccc(OCCCCC(C)CCCCOc3ccc(C#Cc4ccc(O)c(F)c4F)c(F)c3)cc2F)c(F)c1F
InChIInChI=1S/C40H36F6O4/c1-3-48-36-21-17-30(38(44)40(36)46)13-11-28-15-19-32(25-34(28)42)50-23-7-5-9-26(2)8-4-6-22-49-31-18-14-27(33(41)24-31)10-12-29-16-20-35(47)39(45)37(29)43/h14-21,24-26,47H,3-9,22-23H2,1-2H3
InChIKeyGLHLVVCDKKUHOV-UHFFFAOYSA-N
XLogP9.86
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.71
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol with MolForge

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Related Compounds

2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
CID 122542725
4-[4-[5-ethenyl-9-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]nonoxy]-2-fluorophenyl]-2,3-difluorophenol
CID 134277315
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
CID 23354709
4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
CID 70946154
2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
2-(4-ethoxy-3-fluorophenoxy)ethanamine
CID 96670711
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
2-[4-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenoxy]butyl]-6-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenoxy]hexanal
CID 134273661
1-[2-(4-decylphenyl)ethynyl]-2,3-difluoro-4-(6-methylheptoxy)benzene
CID 139767243
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
2,3-difluoro-4-(2-fluorobutoxy)phenol
CID 148965171
2-fluoro-3-[(3-fluoro-4-methoxyphenoxy)methoxy]phenol
CID 167070066

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol?
The IUPAC name of 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol (CID 134277442) is 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol.
What is the SMILES notation for 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol?
The canonical SMILES for 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol is CCOc1ccc(C#Cc2ccc(OCCCCC(C)CCCCOc3ccc(C#Cc4ccc(O)c(F)c4F)c(F)c3)cc2F)c(F)c1F.
What is the InChIKey of 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol?
The InChIKey is GLHLVVCDKKUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F6O4/c1-3-48-36-21-17-30(38(44)40(36)46)13-11-28-15-19-32(25-34(28)42)50-23-7-5-9-26(2)8-4-6-22-49-31-18-14-27(33(41)24-31)10-12-29-16-20-35(47)39(45)37(29)43/h14-21,24-26,47H,3-9,22-23H2,1-2H3.
What are the key properties of 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol?
4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol has a molecular weight of 694.71 g/mol, XLogP of 9.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol is sourced from PubChem (CID 134277442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).