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

C35H43F3O4 — CID 67677840

IUPAC[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O4/c1-3-5-7-9-10-12-24-40-32-23-22-31(33(37)34(32)38)26-14-20-30(21-15-26)42-35(39)27-16-18-29(19-17-27)41-25-28(36)13-11-8-6-4-2/h14-23,28H,3-13,24-25H2,1-2H3/t28-/m0/s1
InChIKeyYSPAOSXSVWEGKI-NDEPHWFRSA-N
MW584.72 g/mol
LogP10.28
Rot. Bonds19

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

[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate (PubChem CID 67677840) has the molecular formula C35H43F3O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate.

Molecular Properties

Compound Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
PubChem CID67677840
Molecular FormulaC35H43F3O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O4/c1-3-5-7-9-10-12-24-40-32-23-22-31(33(37)34(32)38)26-14-20-30(21-15-26)42-35(39)27-16-18-29(19-17-27)41-25-28(36)13-11-8-6-4-2/h14-23,28H,3-13,24-25H2,1-2H3/t28-/m0/s1
InChIKeyYSPAOSXSVWEGKI-NDEPHWFRSA-N
XLogP10.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 510.28
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-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 2-fluoro-4-(2-fluorooctoxy)benzoate
CID 67677156
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 58679640
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
CID 10676494
CID 10676494
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
CID 14793752
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The IUPAC name of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate (CID 67677840) is [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate.
What is the SMILES notation for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The canonical SMILES for [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The InChIKey is YSPAOSXSVWEGKI-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H43F3O4/c1-3-5-7-9-10-12-24-40-32-23-22-31(33(37)34(32)38)26-14-20-30(21-15-26)42-35(39)27-16-18-29(19-17-27)41-25-28(36)13-11-8-6-4-2/h14-23,28H,3-13,24-25H2,1-2H3/t28-/m0/s1.
What are the key properties of [4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate has a molecular weight of 584.72 g/mol, XLogP of 10.28, 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] 4-[(2S)-2-fluorooctoxy]benzoate is sourced from PubChem (CID 67677840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).