dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate

C17H13FO6 — CID 2462733

IUPACdimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccccc2F)cc(C(=O)OC)c1
InChIInChI=1S/C17H13FO6/c1-22-15(19)10-7-11(16(20)23-2)9-12(8-10)24-17(21)13-5-3-4-6-14(13)18/h3-9H,1-2H3
InChIKeyKLLUNMASAWYWEP-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate

dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate (PubChem CID 2462733) has the molecular formula C17H13FO6 and a molecular weight of 332.28 g/mol. Its IUPAC name is dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
PubChem CID2462733
Molecular FormulaC17H13FO6
Molecular Weight332.28 g/mol
Exact Mass332.07
IUPAC Namedimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccccc2F)cc(C(=O)OC)c1
InChIInChI=1S/C17H13FO6/c1-22-15(19)10-7-11(16(20)23-2)9-12(8-10)24-17(21)13-5-3-4-6-14(13)18/h3-9H,1-2H3
InChIKeyKLLUNMASAWYWEP-UHFFFAOYSA-N
XLogP2.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-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

(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
(4-acetylphenyl) 2-fluorobenzoate
CID 23011837
dimethyl 5-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]oxybenzene-1,3-dicarboxylate
CID 9456486
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
dimethyl 5-[(E)-4-oxo-4-phenoxybut-2-enoyl]oxybenzene-1,3-dicarboxylate
CID 130409788
dimethyl 5-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 55388544
dimethyl 5-(2,2-diphenylacetyl)oxybenzene-1,3-dicarboxylate
CID 2463089
dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate
CID 55429381

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate (CID 2462733) is dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2ccccc2F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The InChIKey is KLLUNMASAWYWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO6/c1-22-15(19)10-7-11(16(20)23-2)9-12(8-10)24-17(21)13-5-3-4-6-14(13)18/h3-9H,1-2H3.
What are the key properties of dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate has a molecular weight of 332.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 2462733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).