dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate

C15H14O6 — CID 91679457

IUPACdimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-c2ccc(CO)o2)c1
InChIInChI=1S/C15H14O6/c1-19-14(17)9-3-5-11(15(18)20-2)12(7-9)13-6-4-10(8-16)21-13/h3-7,16H,8H2,1-2H3
InChIKeyKITMCSQVHTYICX-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.01
Rot. Bonds4

About dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate

dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate (PubChem CID 91679457) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate
PubChem CID91679457
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Namedimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(-c2ccc(CO)o2)c1
InChIInChI=1S/C15H14O6/c1-19-14(17)9-3-5-11(15(18)20-2)12(7-9)13-6-4-10(8-16)21-13/h3-7,16H,8H2,1-2H3
InChIKeyKITMCSQVHTYICX-UHFFFAOYSA-N
XLogP2.01
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
CID 6953179
dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
CID 175295146
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]-3,5-dimethoxybenzamide
CID 28675012
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]naphthalene-2-carboxamide
CID 28668742
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 5-fluoro-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]benzoate
CID 64580738

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate (CID 91679457) is dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(-c2ccc(CO)o2)c1.
What is the InChIKey of dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate?
The InChIKey is KITMCSQVHTYICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-19-14(17)9-3-5-11(15(18)20-2)12(7-9)13-6-4-10(8-16)21-13/h3-7,16H,8H2,1-2H3.
What are the key properties of dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate?
dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate has a molecular weight of 290.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 91679457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).