dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate

C17H13FO6 — CID 8001456

IUPACdimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C17H13FO6/c1-22-15(19)11-7-12(16(20)23-2)9-14(8-11)24-17(21)10-3-5-13(18)6-4-10/h3-9H,1-2H3
InChIKeyOKDCUMTTZNBCSC-UHFFFAOYSA-N
MW332.28 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate

dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate (PubChem CID 8001456) has the molecular formula C17H13FO6 and a molecular weight of 332.28 g/mol. Its IUPAC name is dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
PubChem CID8001456
Molecular FormulaC17H13FO6
Molecular Weight332.28 g/mol
Exact Mass332.07
IUPAC Namedimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccc(F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C17H13FO6/c1-22-15(19)11-7-12(16(20)23-2)9-14(8-11)24-17(21)10-3-5-13(18)6-4-10/h3-9H,1-2H3
InChIKeyOKDCUMTTZNBCSC-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'}

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Related Compounds

CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
dimethyl 5-(2-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 2462733
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 3-bromo-4-(4-fluorobenzoyl)oxybenzoate
CID 4953522
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456451
methyl 4-[[2-(4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 44999647
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
methyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 2402760
methyl 3,5-difluorobenzoate
CID 2775360

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate (CID 8001456) is dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2ccc(F)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
The InChIKey is OKDCUMTTZNBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO6/c1-22-15(19)11-7-12(16(20)23-2)9-14(8-11)24-17(21)10-3-5-13(18)6-4-10/h3-9H,1-2H3.
What are the key properties of dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(4-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-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 8001456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).