(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C19H18N2O5 — CID 2593504

IUPAC(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(N)=O)cc1
InChIInChI=1S/C19H18N2O5/c1-25-14-9-6-13(7-10-14)8-11-18(23)21-16-5-3-2-4-15(16)19(24)26-12-17(20)22/h2-11H,12H2,1H3,(H2,20,22)(H,21,23)/b11-8+
InChIKeyRMEOHENLCTXUGK-DHZHZOJOSA-N
MW354.36 g/mol
LogP1.99
Rot. Bonds7

About (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2593504) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2593504
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(N)=O)cc1
InChIInChI=1S/C19H18N2O5/c1-25-14-9-6-13(7-10-14)8-11-18(23)21-16-5-3-2-4-15(16)19(24)26-12-17(20)22/h2-11H,12H2,1H3,(H2,20,22)(H,21,23)/b11-8+
InChIKeyRMEOHENLCTXUGK-DHZHZOJOSA-N
XLogP1.99
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloroprop-2-enyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16570152
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7982534
ethyl 4-[2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 29318922
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 97424187
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 34191949
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 42974308
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652
3-(4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 668259
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 2593504) is (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is RMEOHENLCTXUGK-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-25-14-9-6-13(7-10-14)8-11-18(23)21-16-5-3-2-4-15(16)19(24)26-12-17(20)22/h2-11H,12H2,1H3,(H2,20,22)(H,21,23)/b11-8+.
What are the key properties of (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 354.36 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2593504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).