dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate

C15H13ClO6 — CID 134839682

IUPACdimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)c(C)c(Cl)c(-c2ccco2)c1C(=O)OC
InChIInChI=1S/C15H13ClO6/c1-7-12(16)9(8-5-4-6-22-8)10(14(18)20-2)11(13(7)17)15(19)21-3/h4-6,17H,1-3H3
InChIKeyPCJKLLZOYKHKED-UHFFFAOYSA-N
MW324.72 g/mol
LogP3.19
Rot. Bonds3

About dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate

dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate (PubChem CID 134839682) has the molecular formula C15H13ClO6 and a molecular weight of 324.72 g/mol. Its IUPAC name is dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate
PubChem CID134839682
Molecular FormulaC15H13ClO6
Molecular Weight324.72 g/mol
Exact Mass324.04
IUPAC Namedimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)c(C)c(Cl)c(-c2ccco2)c1C(=O)OC
InChIInChI=1S/C15H13ClO6/c1-7-12(16)9(8-5-4-6-22-8)10(14(18)20-2)11(13(7)17)15(19)21-3/h4-6,17H,1-3H3
InChIKeyPCJKLLZOYKHKED-UHFFFAOYSA-N
XLogP3.19
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-5-(furan-2-yl)-2-methyl-1-propan-2-ylpyrrole-3-carboxylate
CID 91672482
methyl 4-ethyl-6-(furan-2-yl)-2-hydroxy-3-methylbenzoate
CID 102392505
methyl 2,4-dichloro-3-(furan-2-yl)benzoate
CID 168526660
methyl 2-chloro-6-(furan-2-yl)benzoate
CID 168524975
methyl 6-fluoro-3-(furan-2-yl)-2-methylbenzoate
CID 168528080
methyl 4-chloro-2-(furan-2-yl)pyridine-3-carboxylate
CID 102416721
methyl 2,5-dichloro-3,6-dihydroxy-4-methylbenzoate
CID 140966674
dimethyl 4-(furan-2-yl)-2-hydroxy-6-(methoxymethyl)benzene-1,3-dicarboxylate
CID 10758019
methyl 2-chloro-5-(furan-2-yl)benzoate
CID 168524498
dimethyl 4-(furan-2-yl)-1,2-oxazole-3,5-dicarboxylate
CID 121005993
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
methyl 2-(furan-2-yl)-5-methylbenzoate
CID 168524395

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate (CID 134839682) is dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate is COC(=O)c1c(O)c(C)c(Cl)c(-c2ccco2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is PCJKLLZOYKHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO6/c1-7-12(16)9(8-5-4-6-22-8)10(14(18)20-2)11(13(7)17)15(19)21-3/h4-6,17H,1-3H3.
What are the key properties of dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate?
dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 324.72 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-chloro-3-(furan-2-yl)-6-hydroxy-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 134839682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).