2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene

C33H42F2O2 — CID 14766271

IUPAC2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(O[C@H](C)CCCCC)c(F)c3)cc2F)cc1
InChIInChI=1S/C33H42F2O2/c1-4-6-8-9-10-12-22-36-29-18-14-26(15-19-29)30-20-16-27(23-31(30)34)28-17-21-33(32(35)24-28)37-25(3)13-11-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/t25-/m1/s1
InChIKeyWZBYRBVXXBCWGK-RUZDIDTESA-N
MW508.69 g/mol
LogP10.39
Rot. Bonds16

About 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene

2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene (PubChem CID 14766271) has the molecular formula C33H42F2O2 and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
PubChem CID14766271
Molecular FormulaC33H42F2O2
Molecular Weight508.69 g/mol
Exact Mass508.32
IUPAC Name2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(O[C@H](C)CCCCC)c(F)c3)cc2F)cc1
InChIInChI=1S/C33H42F2O2/c1-4-6-8-9-10-12-22-36-29-18-14-26(15-19-29)30-20-16-27(23-31(30)34)28-17-21-33(32(35)24-28)37-25(3)13-11-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/t25-/m1/s1
InChIKeyWZBYRBVXXBCWGK-RUZDIDTESA-N
XLogP10.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
4-(difluoromethoxy)-2-fluoro-1-[4-(4-hexoxyphenyl)phenyl]benzene
CID 54231348
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
CID 19914230
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
2-(2-fluoro-4-undecoxyphenyl)-5-[4-[(2S)-octan-2-yl]oxyphenoxy]pyrimidine
CID 102431433
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene?
The IUPAC name of 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene (CID 14766271) is 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene?
The canonical SMILES for 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(O[C@H](C)CCCCC)c(F)c3)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene?
The InChIKey is WZBYRBVXXBCWGK-RUZDIDTESA-N. The full InChI is InChI=1S/C33H42F2O2/c1-4-6-8-9-10-12-22-36-29-18-14-26(15-19-29)30-20-16-27(23-31(30)34)28-17-21-33(32(35)24-28)37-25(3)13-11-7-5-2/h14-21,23-25H,4-13,22H2,1-3H3/t25-/m1/s1.
What are the key properties of 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene?
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene has a molecular weight of 508.69 g/mol, XLogP of 10.39, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene is sourced from PubChem (CID 14766271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).