5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate

C22H22N3O6- — CID 23111328

IUPAC5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc2oc(C(=O)[O-])c(NC(=O)c3cnoc3C)c2c1
InChIInChI=1S/C22H23N3O6/c1-5-25(6-2)18(26)9-12(3)14-7-8-17-15(10-14)19(20(30-17)22(28)29)24-21(27)16-11-23-31-13(16)4/h7-11H,5-6H2,1-4H3,(H,24,27)(H,28,29)/p-1/b12-9+
InChIKeyBEGLIEIBPMFNEO-FMIVXFBMSA-M
MW424.43 g/mol
LogP2.62
Rot. Bonds7

About 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate

5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 23111328) has the molecular formula C22H22N3O6- and a molecular weight of 424.43 g/mol. Its IUPAC name is 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate
PubChem CID23111328
Molecular FormulaC22H22N3O6-
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc2oc(C(=O)[O-])c(NC(=O)c3cnoc3C)c2c1
InChIInChI=1S/C22H23N3O6/c1-5-25(6-2)18(26)9-12(3)14-7-8-17-15(10-14)19(20(30-17)22(28)29)24-21(27)16-11-23-31-13(16)4/h7-11H,5-6H2,1-4H3,(H,24,27)(H,28,29)/p-1/b12-9+
InChIKeyBEGLIEIBPMFNEO-FMIVXFBMSA-M
XLogP2.62
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate (CID 23111328) is 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate is CCN(CC)C(=O)/C=C(\C)c1ccc2oc(C(=O)[O-])c(NC(=O)c3cnoc3C)c2c1.
What is the InChIKey of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is BEGLIEIBPMFNEO-FMIVXFBMSA-M. The full InChI is InChI=1S/C22H23N3O6/c1-5-25(6-2)18(26)9-12(3)14-7-8-17-15(10-14)19(20(30-17)22(28)29)24-21(27)16-11-23-31-13(16)4/h7-11H,5-6H2,1-4H3,(H,24,27)(H,28,29)/p-1/b12-9+.
What are the key properties of 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate?
5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 23111328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).