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

C22H23NO8 — CID 71823195

IUPACmethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23NO8/c1-27-17-11-14(12-18(28-2)21(17)29-3)9-10-20(25)31-13-19(24)23-16-8-6-5-7-15(16)22(26)30-4/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyIJBIMEFHQFNRNJ-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.69
Rot. Bonds9

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

methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (PubChem CID 71823195) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
PubChem CID71823195
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Namemethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H23NO8/c1-27-17-11-14(12-18(28-2)21(17)29-3)9-10-20(25)31-13-19(24)23-16-8-6-5-7-15(16)22(26)30-4/h5-12H,13H2,1-4H3,(H,23,24)
InChIKeyIJBIMEFHQFNRNJ-UHFFFAOYSA-N
XLogP2.69
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.69
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

ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3572810
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71953273
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2125651
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 40824635
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4647812

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (CID 71823195) is methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The InChIKey is IJBIMEFHQFNRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c1-27-17-11-14(12-18(28-2)21(17)29-3)9-10-20(25)31-13-19(24)23-16-8-6-5-7-15(16)22(26)30-4/h5-12H,13H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate has a molecular weight of 429.43 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 71823195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).