ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate

C26H29NO7 — CID 69072292

IUPACethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
SMILESCCOC(=O)CCCOc1cccc2cc(C(C)=CC(=O)Nc3ccc(OC)c(OC)c3)oc12
InChIInChI=1S/C26H29NO7/c1-5-32-25(29)10-7-13-33-21-9-6-8-18-15-22(34-26(18)21)17(2)14-24(28)27-19-11-12-20(30-3)23(16-19)31-4/h6,8-9,11-12,14-16H,5,7,10,13H2,1-4H3,(H,27,28)
InChIKeyFHJIMMIOIQJBRT-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.21
Rot. Bonds11

About ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate

ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate (PubChem CID 69072292) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
PubChem CID69072292
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Nameethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
SMILESCCOC(=O)CCCOc1cccc2cc(C(C)=CC(=O)Nc3ccc(OC)c(OC)c3)oc12
InChIInChI=1S/C26H29NO7/c1-5-32-25(29)10-7-13-33-21-9-6-8-18-15-22(34-26(18)21)17(2)14-24(28)27-19-11-12-20(30-3)23(16-19)31-4/h6,8-9,11-12,14-16H,5,7,10,13H2,1-4H3,(H,27,28)
InChIKeyFHJIMMIOIQJBRT-UHFFFAOYSA-N
XLogP5.21
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate with MolForge

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Related Compounds

4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69076339
4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69064392
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
4-[[2-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)-1-benzofuran-7-yl]oxy]butanoic acid
CID 69063657
ethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
CID 11752373
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
ethyl 4-[2-methoxy-5-[(2-methylquinazolin-4-yl)amino]phenoxy]butanoate
CID 122550278
ethyl 4-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180961
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
1-[7-(3-methoxy-4-methylanilino)-1-benzofuran-2-yl]ethanone
CID 162660419
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate?
The IUPAC name of ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate (CID 69072292) is ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate.
What is the SMILES notation for ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate?
The canonical SMILES for ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate is CCOC(=O)CCCOc1cccc2cc(C(C)=CC(=O)Nc3ccc(OC)c(OC)c3)oc12.
What is the InChIKey of ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate?
The InChIKey is FHJIMMIOIQJBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-5-32-25(29)10-7-13-33-21-9-6-8-18-15-22(34-26(18)21)17(2)14-24(28)27-19-11-12-20(30-3)23(16-19)31-4/h6,8-9,11-12,14-16H,5,7,10,13H2,1-4H3,(H,27,28).
What are the key properties of ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate?
ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate has a molecular weight of 467.52 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate is sourced from PubChem (CID 69072292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).