[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C23H20N2O7 — CID 3990734

IUPAC[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O7/c1-28-17-10-14(11-18(29-2)23(17)30-3)8-9-21(27)31-13-20(26)25-22-15-6-4-5-7-16(15)32-19(22)12-24/h4-11H,13H2,1-3H3,(H,25,26)
InChIKeyYYENNXDWMUXIGY-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.53
Rot. Bonds8

About [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 3990734) has the molecular formula C23H20N2O7 and a molecular weight of 436.42 g/mol. Its IUPAC name is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID3990734
Molecular FormulaC23H20N2O7
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C23H20N2O7/c1-28-17-10-14(11-18(29-2)23(17)30-3)8-9-21(27)31-13-20(26)25-22-15-6-4-5-7-16(15)32-19(22)12-24/h4-11H,13H2,1-3H3,(H,25,26)
InChIKeyYYENNXDWMUXIGY-UHFFFAOYSA-N
XLogP3.53
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 16524650
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 3990734) is [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)cc(OC)c1OC.
What is the InChIKey of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is YYENNXDWMUXIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7/c1-28-17-10-14(11-18(29-2)23(17)30-3)8-9-21(27)31-13-20(26)25-22-15-6-4-5-7-16(15)32-19(22)12-24/h4-11H,13H2,1-3H3,(H,25,26).
What are the key properties of [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 436.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyano-1-benzofuran-3-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3990734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).