dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate

C16H14O6 — CID 960529

IUPACdimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C(C)=O)o2)c1
InChIInChI=1S/C16H14O6/c1-9(17)13-4-5-14(22-13)10-6-11(15(18)20-2)8-12(7-10)16(19)21-3/h4-8H,1-3H3
InChIKeyMOKDINLPDQOTHH-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.72
Rot. Bonds4

About dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate

dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate (PubChem CID 960529) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
PubChem CID960529
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namedimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C(C)=O)o2)c1
InChIInChI=1S/C16H14O6/c1-9(17)13-4-5-14(22-13)10-6-11(15(18)20-2)8-12(7-10)16(19)21-3/h4-8H,1-3H3
InChIKeyMOKDINLPDQOTHH-UHFFFAOYSA-N
XLogP2.72
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-(5-acetylfuran-2-yl)benzene-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

1-[5-(3,5-dichlorophenyl)furan-2-yl]ethanone
CID 2805836
[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium
CID 8638734
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468
dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724929
dimethyl 5-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1323777
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-cyclopentylazanium
CID 8638620
1-[5-(4-chloro-3-methoxyphenyl)furan-2-yl]ethanone
CID 107622692
methyl 3-(5-acetylfuran-2-yl)thiophene-2-carboxylate
CID 2739697
1-[5-(3-aminophenyl)furan-2-yl]ethanone
CID 165461195

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate (CID 960529) is dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C(C)=O)o2)c1.
What is the InChIKey of dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate?
The InChIKey is MOKDINLPDQOTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-9(17)13-4-5-14(22-13)10-6-11(15(18)20-2)8-12(7-10)16(19)21-3/h4-8H,1-3H3.
What are the key properties of dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate has a molecular weight of 302.28 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 960529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).