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

C19H19FO5 — CID 91733630

IUPAC1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1
InChIInChI=1S/C19H19FO5/c1-3-4-11-24-18(21)13-5-7-14(8-6-13)19(22)25-16-10-9-15(20)12-17(16)23-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyOWPZJHVFZZTKDM-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.01
Rot. Bonds7

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

1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate (PubChem CID 91733630) has the molecular formula C19H19FO5 and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
PubChem CID91733630
Molecular FormulaC19H19FO5
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1
InChIInChI=1S/C19H19FO5/c1-3-4-11-24-18(21)13-5-7-14(8-6-13)19(22)25-16-10-9-15(20)12-17(16)23-2/h5-10,12H,3-4,11H2,1-2H3
InChIKeyOWPZJHVFZZTKDM-UHFFFAOYSA-N
XLogP4.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.01
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'}

Analyze 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(4-fluoro-2-methoxyphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737004
propyl 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 7311948
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
1-O-(4-fluoro-2-methoxyphenyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91706434
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate (CID 91733630) is 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)Oc2ccc(F)cc2OC)cc1.
What is the InChIKey of 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate?
The InChIKey is OWPZJHVFZZTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5/c1-3-4-11-24-18(21)13-5-7-14(8-6-13)19(22)25-16-10-9-15(20)12-17(16)23-2/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate?
1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate has a molecular weight of 346.35 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(4-fluoro-2-methoxyphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91733630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).