diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate

C22H24N2O7 — CID 108739499

IUPACdiethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1C(=O)OCC
InChIInChI=1S/C22H24N2O7/c1-6-28-21(26)18-13(5)30-20(19(18)22(27)29-7-2)23-16(25)10-14-17-12(4)8-11(3)9-15(17)31-24-14/h8-9H,6-7,10H2,1-5H3,(H,23,25)
InChIKeyKDPWNQUMLDDECC-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.88
Rot. Bonds7

About diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate

diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate (PubChem CID 108739499) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
PubChem CID108739499
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Namediethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1C(=O)OCC
InChIInChI=1S/C22H24N2O7/c1-6-28-21(26)18-13(5)30-20(19(18)22(27)29-7-2)23-16(25)10-14-17-12(4)8-11(3)9-15(17)31-24-14/h8-9H,6-7,10H2,1-5H3,(H,23,25)
InChIKeyKDPWNQUMLDDECC-UHFFFAOYSA-N
XLogP3.88
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739233
2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]butanoic acid
CID 108805961
methyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108806000
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-5-methyl-2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]furan-3-carboxylate
CID 108741025
2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794344
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
N-(4-bromo-2-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805970
N-(2,5-dimethoxyphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794289
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 108806066

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The IUPAC name of diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate (CID 108739499) is diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
The InChIKey is KDPWNQUMLDDECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-6-28-21(26)18-13(5)30-20(19(18)22(27)29-7-2)23-16(25)10-14-17-12(4)8-11(3)9-15(17)31-24-14/h8-9H,6-7,10H2,1-5H3,(H,23,25).
What are the key properties of diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate?
diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate has a molecular weight of 428.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate is sourced from PubChem (CID 108739499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).