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

C18H17FO4 — CID 91719768

IUPAC2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C18H17FO4/c1-12(2)11-22-17(20)15-8-3-4-9-16(15)18(21)23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3
InChIKeyVBBOWYZLHUVTKQ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.86
Rot. Bonds5

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

2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (PubChem CID 91719768) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
PubChem CID91719768
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
SMILESCC(C)COC(=O)c1ccccc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C18H17FO4/c1-12(2)11-22-17(20)15-8-3-4-9-16(15)18(21)23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3
InChIKeyVBBOWYZLHUVTKQ-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485
2-O-(4-bromophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423523
1-O-(3-fluorophenyl) 3-O-(2-methylpropyl) 2,2-diethylpropanedioate
CID 91708924
2-methylpropyl 2,5-difluorobenzoate
CID 74788614
bis(2-methylpropyl) 3-fluorobenzene-1,2-dicarboxylate
CID 23502306
2-methylpropyl 2-(2-methylpropanoyl)benzoate
CID 142743653
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
2-methylpropyl 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730592

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate (CID 91719768) is 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is CC(C)COC(=O)c1ccccc1C(=O)Oc1cccc(F)c1.
What is the InChIKey of 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
The InChIKey is VBBOWYZLHUVTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12(2)11-22-17(20)15-8-3-4-9-16(15)18(21)23-14-7-5-6-13(19)10-14/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate?
2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate has a molecular weight of 316.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-fluorophenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).