ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate

C23H25NO8 — CID 71823187

IUPACethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25NO8/c1-5-31-23(27)16-8-6-7-9-17(16)24-20(25)14-32-21(26)11-10-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25)
InChIKeyUAWGNMFXIMKVCU-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.08
Rot. Bonds10

About ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate

ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (PubChem CID 71823187) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
PubChem CID71823187
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Nameethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H25NO8/c1-5-31-23(27)16-8-6-7-9-17(16)24-20(25)14-32-21(26)11-10-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25)
InChIKeyUAWGNMFXIMKVCU-UHFFFAOYSA-N
XLogP3.08
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.08
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

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
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3572810
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (CID 71823187) is ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The InChIKey is UAWGNMFXIMKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-5-31-23(27)16-8-6-7-9-17(16)24-20(25)14-32-21(26)11-10-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate has a molecular weight of 443.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 71823187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).