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

C17H15FO4 — CID 91720635

IUPAC2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C17H15FO4/c1-2-10-21-16(19)14-8-3-4-9-15(14)17(20)22-13-7-5-6-12(18)11-13/h3-9,11H,2,10H2,1H3
InChIKeyZAIYZFMKSPJCDI-UHFFFAOYSA-N
MW302.30 g/mol
LogP3.61
Rot. Bonds5

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

2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 91720635) has the molecular formula C17H15FO4 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID91720635
Molecular FormulaC17H15FO4
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C17H15FO4/c1-2-10-21-16(19)14-8-3-4-9-15(14)17(20)22-13-7-5-6-12(18)11-13/h3-9,11H,2,10H2,1H3
InChIKeyZAIYZFMKSPJCDI-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 53.61
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-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91719768
1-O-propyl 2-O-(3,4,5-trichlorophenyl) benzene-1,2-dicarboxylate
CID 91720626
(3-propoxycarbonylphenyl) 2-chlorobenzoate
CID 17169617
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
propyl 2,5-difluorobenzoate
CID 43416946
2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 91719911
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
(3-fluorophenyl) 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213840
1-O-(3-chlorophenyl) 2-O-(3,5-difluorophenyl) benzene-1,2-dicarboxylate
CID 6425951
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate (CID 91720635) is 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)Oc1cccc(F)c1.
What is the InChIKey of 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is ZAIYZFMKSPJCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO4/c1-2-10-21-16(19)14-8-3-4-9-15(14)17(20)22-13-7-5-6-12(18)11-13/h3-9,11H,2,10H2,1H3.
What are the key properties of 2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate?
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 302.30 g/mol, XLogP of 3.61, 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-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).