4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate

C21H23FO5 — CID 91737004

IUPAC4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1
InChIInChI=1S/C21H23FO5/c1-3-4-5-6-13-26-20(23)15-7-9-16(10-8-15)21(24)27-18-12-11-17(22)14-19(18)25-2/h7-12,14H,3-6,13H2,1-2H3
InChIKeySMMGRRLBOVTRIW-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.79
Rot. Bonds9

About 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate

4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91737004) has the molecular formula C21H23FO5 and a molecular weight of 374.41 g/mol. Its IUPAC name is 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91737004
Molecular FormulaC21H23FO5
Molecular Weight374.41 g/mol
Exact Mass374.15
IUPAC Name4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1
InChIInChI=1S/C21H23FO5/c1-3-4-5-6-13-26-20(23)15-7-9-16(10-8-15)21(24)27-18-12-11-17(22)14-19(18)25-2/h7-12,14H,3-6,13H2,1-2H3
InChIKeySMMGRRLBOVTRIW-UHFFFAOYSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91733630
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
4-O-[2-fluoro-3-(trifluoromethyl)phenyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738377

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate (CID 91737004) is 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1.
What is the InChIKey of 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is SMMGRRLBOVTRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO5/c1-3-4-5-6-13-26-20(23)15-7-9-16(10-8-15)21(24)27-18-12-11-17(22)14-19(18)25-2/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 374.41 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91737004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).