2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene

C40H38F4O2 — CID 122542725

IUPAC2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCC(CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C40H38F4O2/c1-30(8-4-2-6-26-45-37-24-18-33(39(43)28-37)16-10-31-12-20-35(41)21-13-31)9-5-3-7-27-46-38-25-19-34(40(44)29-38)17-11-32-14-22-36(42)23-15-32/h12-15,18-25,28-30H,2-9,26-27H2,1H3
InChIKeyZMVDDRPZHFQJHI-UHFFFAOYSA-N
MW626.73 g/mol
LogP10.26
Rot. Bonds14

About 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene

2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene (PubChem CID 122542725) has the molecular formula C40H38F4O2 and a molecular weight of 626.73 g/mol. Its IUPAC name is 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
PubChem CID122542725
Molecular FormulaC40H38F4O2
Molecular Weight626.73 g/mol
Exact Mass626.28
IUPAC Name2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene
SMILESCC(CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C40H38F4O2/c1-30(8-4-2-6-26-45-37-24-18-33(39(43)28-37)16-10-31-12-20-35(41)21-13-31)9-5-3-7-27-46-38-25-19-34(40(44)29-38)17-11-32-14-22-36(42)23-15-32/h12-15,18-25,28-30H,2-9,26-27H2,1H3
InChIKeyZMVDDRPZHFQJHI-UHFFFAOYSA-N
XLogP10.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.73
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol
CID 134277442
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
6-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857179
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
3-(4-dodecoxy-2-fluorophenyl)prop-2-ynoic acid
CID 23354709
2-fluoro-1-[2-(4-pent-4-enylphenyl)ethynyl]-4-propoxybenzene
CID 139767128

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene?
The IUPAC name of 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene (CID 122542725) is 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene.
What is the SMILES notation for 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene?
The canonical SMILES for 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene is CC(CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1)CCCCCOc1ccc(C#Cc2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene?
The InChIKey is ZMVDDRPZHFQJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F4O2/c1-30(8-4-2-6-26-45-37-24-18-33(39(43)28-37)16-10-31-12-20-35(41)21-13-31)9-5-3-7-27-46-38-25-19-34(40(44)29-38)17-11-32-14-22-36(42)23-15-32/h12-15,18-25,28-30H,2-9,26-27H2,1H3.
What are the key properties of 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene?
2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene has a molecular weight of 626.73 g/mol, XLogP of 10.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[11-[3-fluoro-4-[2-(4-fluorophenyl)ethynyl]phenoxy]-6-methylundecoxy]-1-[2-(4-fluorophenyl)ethynyl]benzene is sourced from PubChem (CID 122542725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).