(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate

C35H44F2O3 — CID 14495686

IUPAC(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H44F2O3/c1-3-5-7-9-11-13-15-27-16-22-30(23-17-27)40-35(38)29-20-18-28(19-21-29)31-24-25-32(34(37)33(31)36)39-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3
InChIKeyIFNDOTYOVNGXDV-UHFFFAOYSA-N
MW550.73 g/mol
LogP10.49
Rot. Bonds18

About (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate

(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate (PubChem CID 14495686) has the molecular formula C35H44F2O3 and a molecular weight of 550.73 g/mol. Its IUPAC name is (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
PubChem CID14495686
Molecular FormulaC35H44F2O3
Molecular Weight550.73 g/mol
Exact Mass550.33
IUPAC Name(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C35H44F2O3/c1-3-5-7-9-11-13-15-27-16-22-30(23-17-27)40-35(38)29-20-18-28(19-21-29)31-24-25-32(34(37)33(31)36)39-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3
InChIKeyIFNDOTYOVNGXDV-UHFFFAOYSA-N
XLogP10.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.73
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
CID 10676494
CID 10676494
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502

Frequently Asked Questions

What is the IUPAC name of (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate?
The IUPAC name of (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate (CID 14495686) is (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate?
The canonical SMILES for (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(CCCCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate?
The InChIKey is IFNDOTYOVNGXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O3/c1-3-5-7-9-11-13-15-27-16-22-30(23-17-27)40-35(38)29-20-18-28(19-21-29)31-24-25-32(34(37)33(31)36)39-26-14-12-10-8-6-4-2/h16-25H,3-15,26H2,1-2H3.
What are the key properties of (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate?
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate has a molecular weight of 550.73 g/mol, XLogP of 10.49, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 14495686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).