dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate

C21H16O7 — CID 55429381

IUPACdimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2occc2-c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H16O7/c1-25-19(22)14-10-15(20(23)26-2)12-16(11-14)28-21(24)18-17(8-9-27-18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyUUGQGVFNVIVDAU-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.74
Rot. Bonds5

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

dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate (PubChem CID 55429381) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate
PubChem CID55429381
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Namedimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2occc2-c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C21H16O7/c1-25-19(22)14-10-15(20(23)26-2)12-16(11-14)28-21(24)18-17(8-9-27-18)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyUUGQGVFNVIVDAU-UHFFFAOYSA-N
XLogP3.74
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate (CID 55429381) is dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2occc2-c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate?
The InChIKey is UUGQGVFNVIVDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7/c1-25-19(22)14-10-15(20(23)26-2)12-16(11-14)28-21(24)18-17(8-9-27-18)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate has a molecular weight of 380.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-phenylfuran-2-carbonyl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 55429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).