(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate

C35H44F2O3 — CID 57225673

IUPAC(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCC)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C35H44F2O3/c1-3-5-7-9-10-11-13-15-27-16-22-34(31(36)25-27)40-35(38)29-19-17-28(18-20-29)30-21-23-33(32(37)26-30)39-24-14-12-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyXTHPBZOBUPZOEB-UHFFFAOYSA-N
MW550.73 g/mol
LogP10.49
Rot. Bonds18

About (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate

(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate (PubChem CID 57225673) has the molecular formula C35H44F2O3 and a molecular weight of 550.73 g/mol. Its IUPAC name is (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
PubChem CID57225673
Molecular FormulaC35H44F2O3
Molecular Weight550.73 g/mol
Exact Mass550.33
IUPAC Name(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCC)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C35H44F2O3/c1-3-5-7-9-10-11-13-15-27-16-22-34(31(36)25-27)40-35(38)29-19-17-28(18-20-29)30-21-23-33(32(37)26-30)39-24-14-12-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyXTHPBZOBUPZOEB-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

(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate?
The IUPAC name of (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate (CID 57225673) is (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate.
What is the SMILES notation for (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate?
The canonical SMILES for (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate is CCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCC)c(F)c3)cc2)c(F)c1.
What is the InChIKey of (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate?
The InChIKey is XTHPBZOBUPZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2O3/c1-3-5-7-9-10-11-13-15-27-16-22-34(31(36)25-27)40-35(38)29-19-17-28(18-20-29)30-21-23-33(32(37)26-30)39-24-14-12-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3.
What are the key properties of (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate?
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)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 (2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate is sourced from PubChem (CID 57225673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).