ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate

C24H27N3O6 — CID 54680302

IUPACethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(/C(C)=C/C(=O)N(CC)CC)cc2c1NC(=O)/C(C#N)=C(/C)O
InChIInChI=1S/C24H27N3O6/c1-6-27(7-2)20(29)11-14(4)16-9-10-19-17(12-16)21(22(33-19)24(31)32-8-3)26-23(30)18(13-25)15(5)28/h9-12,28H,6-8H2,1-5H3,(H,26,30)/b14-11+,18-15-
InChIKeyKXXOTKNNUXELRR-ZVVHQEAMSA-N
MW453.50 g/mol
LogP4.18
Rot. Bonds8

About ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate

ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate (PubChem CID 54680302) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
PubChem CID54680302
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nameethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(/C(C)=C/C(=O)N(CC)CC)cc2c1NC(=O)/C(C#N)=C(/C)O
InChIInChI=1S/C24H27N3O6/c1-6-27(7-2)20(29)11-14(4)16-9-10-19-17(12-16)21(22(33-19)24(31)32-8-3)26-23(30)18(13-25)15(5)28/h9-12,28H,6-8H2,1-5H3,(H,26,30)/b14-11+,18-15-
InChIKeyKXXOTKNNUXELRR-ZVVHQEAMSA-N
XLogP4.18
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-acetyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-3-yl]-2-cyano-3-oxobutanamide
CID 91314888
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
(E)-3-[2-acetyl-3-[[2-(4-methoxyphenyl)acetyl]amino]-1-benzofuran-5-yl]-N,N-diethylbut-2-enamide
CID 11305768
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
3-[[(E)-2-cyano-3-hydroxybut-2-enoyl]amino]-1-benzofuran-2-carboxylic acid
CID 69068149
(Z)-N-(5-bromo-2-cyano-1-benzofuran-3-yl)-2-cyano-3-hydroxybut-2-enamide
CID 54723424
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
ethyl 3-[[4-[4-[(2-ethoxycarbonyl-1-benzofuran-3-yl)carbamoyl]phenoxy]benzoyl]amino]-1-benzofuran-2-carboxylate
CID 5165811
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
ethyl 3-[(3-fluorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 4569687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of 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) is ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(/C(C)=C/C(=O)N(CC)CC)cc2c1NC(=O)/C(C#N)=C(/C)O.
What is the InChIKey of ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
The InChIKey is KXXOTKNNUXELRR-ZVVHQEAMSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-6-27(7-2)20(29)11-14(4)16-9-10-19-17(12-16)21(22(33-19)24(31)32-8-3)26-23(30)18(13-25)15(5)28/h9-12,28H,6-8H2,1-5H3,(H,26,30)/b14-11+,18-15-.
What are the key properties of ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate?
ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(Z)-2-cyano-3-hydroxybut-2-enoyl]amino]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 54680302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).