3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate

C25H31FO4 — CID 91741770

IUPAC3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2F)c1
InChIInChI=1S/C25H31FO4/c1-2-3-4-5-6-7-8-9-12-18-29-24(27)20-14-13-15-21(19-20)25(28)30-23-17-11-10-16-22(23)26/h10-11,13-17,19H,2-9,12,18H2,1H3
InChIKeyWEBAQRQSVHWHSG-UHFFFAOYSA-N
MW414.52 g/mol
LogP6.73
Rot. Bonds13

About 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate

3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate (PubChem CID 91741770) has the molecular formula C25H31FO4 and a molecular weight of 414.52 g/mol. Its IUPAC name is 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
PubChem CID91741770
Molecular FormulaC25H31FO4
Molecular Weight414.52 g/mol
Exact Mass414.22
IUPAC Name3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2F)c1
InChIInChI=1S/C25H31FO4/c1-2-3-4-5-6-7-8-9-12-18-29-24(27)20-14-13-15-21(19-20)25(28)30-23-17-11-10-16-22(23)26/h10-11,13-17,19H,2-9,12,18H2,1H3
InChIKeyWEBAQRQSVHWHSG-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 56.73
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

3-O-(2-fluorophenyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91737102
3-O-(2-propylphenyl) 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91742982
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
1-O-octyl 3-O-(2-propan-2-yloxyphenyl) benzene-1,3-dicarboxylate
CID 91739473
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(2,4-dichlorophenyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91739471
1-O-hexyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91736996
1-O-heptyl 3-O-(2,4,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738463
heptadecyl 3-fluorobenzoate
CID 588123
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
nonyl 3-[(2-fluorophenyl)carbamoyl]benzoate
CID 91740457

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate (CID 91741770) is 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate is CCCCCCCCCCCOC(=O)c1cccc(C(=O)Oc2ccccc2F)c1.
What is the InChIKey of 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate?
The InChIKey is WEBAQRQSVHWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO4/c1-2-3-4-5-6-7-8-9-12-18-29-24(27)20-14-13-15-21(19-20)25(28)30-23-17-11-10-16-22(23)26/h10-11,13-17,19H,2-9,12,18H2,1H3.
What are the key properties of 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate?
3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate has a molecular weight of 414.52 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-fluorophenyl) 1-O-undecyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91741770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).