[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C18H23NO8 — CID 9287863

IUPAC[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23NO8/c1-19(10-17(22)25-4)15(20)11-27-16(21)7-6-12-8-13(23-2)18(26-5)14(9-12)24-3/h6-9H,10-11H2,1-5H3/b7-6+
InChIKeyLQXXPPSIKSDHEG-VOTSOKGWSA-N
MW381.38 g/mol
LogP0.90
Rot. Bonds9

About [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 9287863) has the molecular formula C18H23NO8 and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID9287863
Molecular FormulaC18H23NO8
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Name[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H23NO8/c1-19(10-17(22)25-4)15(20)11-27-16(21)7-6-12-8-13(23-2)18(26-5)14(9-12)24-3/h6-9H,10-11H2,1-5H3/b7-6+
InChIKeyLQXXPPSIKSDHEG-VOTSOKGWSA-N
XLogP0.90
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.90
H-Bond Donors ≤ 50
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-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 24530545
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11916045
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 9287863) is [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COC(=O)CN(C)C(=O)COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is LQXXPPSIKSDHEG-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23NO8/c1-19(10-17(22)25-4)15(20)11-27-16(21)7-6-12-8-13(23-2)18(26-5)14(9-12)24-3/h6-9H,10-11H2,1-5H3/b7-6+.
What are the key properties of [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 381.38 g/mol, XLogP of 0.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)-methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9287863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).