dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate

C19H21NO7 — CID 135002941

IUPACdimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(OC(C)=O)O/C1=N\c1c(C)cccc1C
InChIInChI=1S/C19H21NO7/c1-10-8-7-9-11(2)15(10)20-16-13(17(22)24-5)14(18(23)25-6)19(4,27-16)26-12(3)21/h7-9H,1-6H3/b20-16-
InChIKeyBQVDEHQGVBKSON-SILNSSARSA-N
MW375.38 g/mol
LogP2.29
Rot. Bonds4

About dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate

dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate (PubChem CID 135002941) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate
PubChem CID135002941
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namedimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C)(OC(C)=O)O/C1=N\c1c(C)cccc1C
InChIInChI=1S/C19H21NO7/c1-10-8-7-9-11(2)15(10)20-16-13(17(22)24-5)14(18(23)25-6)19(4,27-16)26-12(3)21/h7-9H,1-6H3/b20-16-
InChIKeyBQVDEHQGVBKSON-SILNSSARSA-N
XLogP2.29
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tetramethyl 5,6-bis[(2,6-dimethylphenyl)imino]cyclohexa-1,3-diene-1,2,3,4-tetracarboxylate
CID 122218204
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl 5,5-dimethyl-4-methylidene-2-phenylfuran-3-carboxylate
CID 71506732
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538298
methyl 2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 169498575
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
methyl 3-aminobenzoate;1,2-xylene
CID 174602460
dimethyl 5'-cyclohexylimino-3-oxospiro[2-benzofuran-1,2'-furan]-3',4'-dicarboxylate
CID 11292483
acetyl 2-iodo-3-methylbenzoate
CID 175057557
ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 8-methyl-2-oxochromene-4-carboxylate
CID 12008880

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate (CID 135002941) is dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(C)(OC(C)=O)O/C1=N\c1c(C)cccc1C.
What is the InChIKey of dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate?
The InChIKey is BQVDEHQGVBKSON-SILNSSARSA-N. The full InChI is InChI=1S/C19H21NO7/c1-10-8-7-9-11(2)15(10)20-16-13(17(22)24-5)14(18(23)25-6)19(4,27-16)26-12(3)21/h7-9H,1-6H3/b20-16-.
What are the key properties of dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate?
dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-5-(2,6-dimethylphenyl)imino-2-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 135002941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).