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

C28H37NO7 — CID 11752373

IUPACethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc2c(/C(C)=C/C(=O)N(CC)CC)ccc(OCCCC(=O)OCC)c2o1
InChIInChI=1S/C28H37NO7/c1-7-29(8-2)25(30)16-19(5)21-13-14-23(35-15-11-12-26(31)33-9-3)28-22(21)18-24(36-28)20(6)17-27(32)34-10-4/h13-14,16-18H,7-12,15H2,1-6H3/b19-16+,20-17+
InChIKeyZCFFZAGOVIOJCX-VQZJLROISA-N
MW499.60 g/mol
LogP5.39
Rot. Bonds13

About 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

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 (PubChem CID 11752373) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
PubChem CID11752373
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Nameethyl (E)-3-[4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-7-(4-ethoxy-4-oxobutoxy)-1-benzofuran-2-yl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1cc2c(/C(C)=C/C(=O)N(CC)CC)ccc(OCCCC(=O)OCC)c2o1
InChIInChI=1S/C28H37NO7/c1-7-29(8-2)25(30)16-19(5)21-13-14-23(35-15-11-12-26(31)33-9-3)28-22(21)18-24(36-28)20(6)17-27(32)34-10-4/h13-14,16-18H,7-12,15H2,1-6H3/b19-16+,20-17+
InChIKeyZCFFZAGOVIOJCX-VQZJLROISA-N
XLogP5.39
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl 4-[[2-[4-(3,4-dimethoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoate
CID 69072292
4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69064392
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
(E)-3-[7-(3-carboxypropoxy)-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2,3-dihydro-1-benzofuran-2-yl]but-2-enoic acid
CID 70949548
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C(\C)c1cc2c(/C(C)=C/C(=O)N(CC)CC)ccc(OCCCC(=O)OCC)c2o1.
What is the InChIKey of 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?
The InChIKey is ZCFFZAGOVIOJCX-VQZJLROISA-N. The full InChI is InChI=1S/C28H37NO7/c1-7-29(8-2)25(30)16-19(5)21-13-14-23(35-15-11-12-26(31)33-9-3)28-22(21)18-24(36-28)20(6)17-27(32)34-10-4/h13-14,16-18H,7-12,15H2,1-6H3/b19-16+,20-17+.
What are the key properties of 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?
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 has a molecular weight of 499.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11752373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).