[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate

C35H42F4O4 — CID 67677156

IUPAC[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3F)cc2)c(F)c1F
InChIInChI=1S/C35H42F4O4/c1-3-5-7-9-10-12-22-41-32-21-20-29(33(38)34(32)39)25-14-16-27(17-15-25)43-35(40)30-19-18-28(23-31(30)37)42-24-26(36)13-11-8-6-4-2/h14-21,23,26H,3-13,22,24H2,1-2H3
InChIKeyNXYFQRIETNAUFL-UHFFFAOYSA-N
MW602.71 g/mol
LogP10.42
Rot. Bonds19

About [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate (PubChem CID 67677156) has the molecular formula C35H42F4O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
PubChem CID67677156
Molecular FormulaC35H42F4O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3F)cc2)c(F)c1F
InChIInChI=1S/C35H42F4O4/c1-3-5-7-9-10-12-22-41-32-21-20-29(33(38)34(32)39)25-14-16-27(17-15-25)43-35(40)30-19-18-28(23-31(30)37)42-24-26(36)13-11-8-6-4-2/h14-21,23,26H,3-13,22,24H2,1-2H3
InChIKeyNXYFQRIETNAUFL-UHFFFAOYSA-N
XLogP10.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 510.42
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

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[3-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-methoxycarbonyloxybenzoate
CID 67677838
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 19436415
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
CID 10676494
CID 10676494
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 58679640

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate?
The IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate (CID 67677156) is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate.
What is the SMILES notation for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate?
The canonical SMILES for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OCC(F)CCCCCC)cc3F)cc2)c(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate?
The InChIKey is NXYFQRIETNAUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F4O4/c1-3-5-7-9-10-12-22-41-32-21-20-29(33(38)34(32)39)25-14-16-27(17-15-25)43-35(40)30-19-18-28(23-31(30)37)42-24-26(36)13-11-8-6-4-2/h14-21,23,26H,3-13,22,24H2,1-2H3.
What are the key properties of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate?
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate has a molecular weight of 602.71 g/mol, XLogP of 10.42, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate is sourced from PubChem (CID 67677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).