dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate

C22H20O5 — CID 134511565

IUPACdibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
SMILESCc1oc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H20O5/c1-15-16(2)27-20(22(24)26-14-18-11-7-4-8-12-18)19(15)21(23)25-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3
InChIKeyYSTUKJMMQGQCAP-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.61
Rot. Bonds6

About dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate

dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate (PubChem CID 134511565) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
PubChem CID134511565
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Namedibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
SMILESCc1oc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H20O5/c1-15-16(2)27-20(22(24)26-14-18-11-7-4-8-12-18)19(15)21(23)25-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3
InChIKeyYSTUKJMMQGQCAP-UHFFFAOYSA-N
XLogP4.61
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl 2,3,4-tricyano-5-iodo-6-methylbenzoate
CID 138649763
benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate
CID 176829212
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
triethyl 5-(2-phenylethyl)furan-2,3,4-tricarboxylate
CID 15812358
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345
benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 6-methyl-2-oxopyran-3-carboxylate
CID 53355201
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate?
The IUPAC name of dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate (CID 134511565) is dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate?
The canonical SMILES for dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate is Cc1oc(C(=O)OCc2ccccc2)c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate?
The InChIKey is YSTUKJMMQGQCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-15-16(2)27-20(22(24)26-14-18-11-7-4-8-12-18)19(15)21(23)25-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3.
What are the key properties of dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate?
dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate is sourced from PubChem (CID 134511565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).