methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate

C16H16O4 — CID 11380259

IUPACmethyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C16H16O4/c1-9-14(16(18)19-4)11(3)20-15(9)13-7-5-12(6-8-13)10(2)17/h5-8H,1-4H3
InChIKeyKWJOMVASTNAXRO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.55
Rot. Bonds3

About methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate

methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate (PubChem CID 11380259) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate
PubChem CID11380259
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(-c2ccc(C(C)=O)cc2)c1C
InChIInChI=1S/C16H16O4/c1-9-14(16(18)19-4)11(3)20-15(9)13-7-5-12(6-8-13)10(2)17/h5-8H,1-4H3
InChIKeyKWJOMVASTNAXRO-UHFFFAOYSA-N
XLogP3.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-cyanophenyl)-2,4-dimethylfuran-3-carboxylate
CID 11149502
methyl 4-ethyl-5-(4-methoxycarbonylphenyl)-2-methylfuran-3-carboxylate
CID 11220371
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
methyl 2-methyl-4-oxo-5,6-diphenylpyran-3-carboxylate
CID 164684371
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 2-(4-acetylphenyl)-6-hydroxybenzoate
CID 102434886
methyl 4-acetylbenzoate;methyl 4-(3-methyl-1,2-oxazol-5-yl)benzoate
CID 159441639
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-[(2,4,5-trimethylfuran-3-carbonyl)amino]benzoate
CID 26720131
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate?
The IUPAC name of methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate (CID 11380259) is methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate is COC(=O)c1c(C)oc(-c2ccc(C(C)=O)cc2)c1C.
What is the InChIKey of methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate?
The InChIKey is KWJOMVASTNAXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-9-14(16(18)19-4)11(3)20-15(9)13-7-5-12(6-8-13)10(2)17/h5-8H,1-4H3.
What are the key properties of methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate?
methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetylphenyl)-2,4-dimethylfuran-3-carboxylate is sourced from PubChem (CID 11380259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).