methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate

C21H21NO6 — CID 71953273

IUPACmethyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCCOc1ccccc1C=CC(=O)OCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C21H21NO6/c1-3-27-18-11-7-4-8-15(18)12-13-20(24)28-14-19(23)22-17-10-6-5-9-16(17)21(25)26-2/h4-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyPUPJLIOURKLUNV-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.07
Rot. Bonds8

About methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate

methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (PubChem CID 71953273) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
PubChem CID71953273
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
SMILESCCOc1ccccc1C=CC(=O)OCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C21H21NO6/c1-3-27-18-11-7-4-8-15(18)12-13-20(24)28-14-19(23)22-17-10-6-5-9-16(17)21(25)26-2/h4-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyPUPJLIOURKLUNV-UHFFFAOYSA-N
XLogP3.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850813
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850901
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850119
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850485
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850660
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8560480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate (CID 71953273) is methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is CCOc1ccccc1C=CC(=O)OCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
The InChIKey is PUPJLIOURKLUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-3-27-18-11-7-4-8-15(18)12-13-20(24)28-14-19(23)22-17-10-6-5-9-16(17)21(25)26-2/h4-13H,3,14H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate?
methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate has a molecular weight of 383.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(2-ethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate is sourced from PubChem (CID 71953273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).