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

C22H23N3O6 — CID 69075253

IUPAC5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
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)/b12-9-
InChIKeyBEGLIEIBPMFNEO-XFXZXTDPSA-N
MW425.44 g/mol
LogP3.95
Rot. Bonds7

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

5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 69075253) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID69075253
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid
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)/b12-9-
InChIKeyBEGLIEIBPMFNEO-XFXZXTDPSA-N
XLogP3.95
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(3-methoxyphenyl)carbamoyl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 73129036
N-[2-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 54680302
(E)-3-[2-acetyl-3-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzofuran-5-yl]-N,N-diethylbut-2-enamide
CID 11305768
ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 85366631
N-[2-(4-cyanobenzoyl)-5-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 69072904
ethane;5-methyl-N-phenyl-1,2-oxazole-4-carboxamide;propane
CID 91575161
N-(2-ethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 850891
3-iodo-5-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 112750032
N-(4-amino-2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 16775776
2-chloro-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 19439718

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid (CID 69075253) is 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid is CCN(CC)C(=O)/C=C(/C)c1ccc2oc(C(=O)O)c(NC(=O)c3cnoc3C)c2c1.
What is the InChIKey of 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is BEGLIEIBPMFNEO-XFXZXTDPSA-N. 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)/b12-9-.
What are the key properties of 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 425.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 69075253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).