bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate

C35H28F8O4 — CID 90070350

IUPACbis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C35H28F8O4/c36-30-20-26(16-18-28(30)22-8-12-24(13-9-22)34(38,39)40)46-32(44)6-4-2-1-3-5-7-33(45)47-27-17-19-29(31(37)21-27)23-10-14-25(15-11-23)35(41,42)43/h8-21H,1-7H2
InChIKeyGGCZGMPWNSMHEH-UHFFFAOYSA-N
MW664.59 g/mol
LogP10.58
Rot. Bonds12

About bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate

bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate (PubChem CID 90070350) has the molecular formula C35H28F8O4 and a molecular weight of 664.59 g/mol. Its IUPAC name is bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate.

Molecular Properties

Compound Namebis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate
PubChem CID90070350
Molecular FormulaC35H28F8O4
Molecular Weight664.59 g/mol
Exact Mass664.19
IUPAC Namebis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate
SMILESO=C(CCCCCCCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C35H28F8O4/c36-30-20-26(16-18-28(30)22-8-12-24(13-9-22)34(38,39)40)46-32(44)6-4-2-1-3-5-7-33(45)47-27-17-19-29(31(37)21-27)23-10-14-25(15-11-23)35(41,42)43/h8-21H,1-7H2
InChIKeyGGCZGMPWNSMHEH-UHFFFAOYSA-N
XLogP10.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.59
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-[4-(3,4-difluorophenyl)-3-fluorophenyl] 1-O-[4-[4-(3,4-difluorophenyl)phenyl]-3-(fluoromethyl)phenyl] heptanedioate
CID 155197215
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] heptanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] nonanedioate;bis[4-(4-cyano-3-fluorophenyl)phenyl] undecanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] heptanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] nonanedioate;bis[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate;bis[4-(4-cyanophenyl)phenyl] heptanedioate;bis[4-(4-cyanophenyl)phenyl] nonanedioate;bis[4-(4-cyanophenyl)phenyl] undecanedioate
CID 159250381
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 11-O-[4-(4-cyanophenyl)-3-fluorophenyl] undecanedioate
CID 122593423
1-O-[4-(4-cyano-3-fluorophenyl)-3-fluorophenyl] 9-O-[4-(3,4-difluorophenyl)-3-phosphanylphenyl] nonanedioate
CID 130443676
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
6-O-[4-chloro-3-(trifluoromethyl)phenyl] 1-O-[4-fluoro-3-(trifluoromethyl)phenyl] hexanedioate
CID 118593255
[4-[4-(2-fluoro-4-propanoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 146508311
3-O-[4-(4-chlorophenyl)-3-fluorophenyl] 1-O-[4-(4-cyanophenyl)-3-fluorophenyl] propanedioate
CID 123362678
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273

Frequently Asked Questions

What is the IUPAC name of bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate?
The IUPAC name of bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate (CID 90070350) is bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate.
What is the SMILES notation for bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate?
The canonical SMILES for bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate is O=C(CCCCCCCC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1)Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate?
The InChIKey is GGCZGMPWNSMHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F8O4/c36-30-20-26(16-18-28(30)22-8-12-24(13-9-22)34(38,39)40)46-32(44)6-4-2-1-3-5-7-33(45)47-27-17-19-29(31(37)21-27)23-10-14-25(15-11-23)35(41,42)43/h8-21H,1-7H2.
What are the key properties of bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate?
bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate has a molecular weight of 664.59 g/mol, XLogP of 10.58, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl] nonanedioate is sourced from PubChem (CID 90070350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).