4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate

C24H29FO4 — CID 91740361

IUPAC4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C24H29FO4/c1-2-3-4-5-6-7-10-17-28-23(26)19-13-15-20(16-14-19)24(27)29-18-21-11-8-9-12-22(21)25/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyGHMZPVOUYBPPEO-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.09
Rot. Bonds12

About 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate

4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate (PubChem CID 91740361) has the molecular formula C24H29FO4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
PubChem CID91740361
Molecular FormulaC24H29FO4
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C24H29FO4/c1-2-3-4-5-6-7-10-17-28-23(26)19-13-15-20(16-14-19)24(27)29-18-21-11-8-9-12-22(21)25/h8-9,11-16H,2-7,10,17-18H2,1H3
InChIKeyGHMZPVOUYBPPEO-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 4-O-[(2,4,5-trifluorophenyl)methyl] benzene-1,4-dicarboxylate
CID 91719148
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl benzoate
CID 23235
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
4-O-[(3,4-difluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740368
tridecyl 2-fluorobenzoate
CID 579690
potassium;hexadecyl benzoate;hydride
CID 174392583
butane;docosyl 4-hydroxybenzoate
CID 175271638

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate (CID 91740361) is 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate is CCCCCCCCCOC(=O)c1ccc(C(=O)OCc2ccccc2F)cc1.
What is the InChIKey of 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
The InChIKey is GHMZPVOUYBPPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO4/c1-2-3-4-5-6-7-10-17-28-23(26)19-13-15-20(16-14-19)24(27)29-18-21-11-8-9-12-22(21)25/h8-9,11-16H,2-7,10,17-18H2,1H3.
What are the key properties of 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate?
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate has a molecular weight of 400.49 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91740361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).