(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C26H20N2O6 — CID 97424187

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-33-18-13-10-17(11-14-18)12-15-23(29)27-22-9-5-4-8-21(22)26(32)34-16-28-24(30)19-6-2-3-7-20(19)25(28)31/h2-15H,16H2,1H3,(H,27,29)/b15-12-
InChIKeyVWEKVZVESSLPQE-QINSGFPZSA-N
MW456.45 g/mol
LogP3.76
Rot. Bonds7

About (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 97424187) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID97424187
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H20N2O6/c1-33-18-13-10-17(11-14-18)12-15-23(29)27-22-9-5-4-8-21(22)26(32)34-16-28-24(30)19-6-2-3-7-20(19)25(28)31/h2-15H,16H2,1H3,(H,27,29)/b15-12-
InChIKeyVWEKVZVESSLPQE-QINSGFPZSA-N
XLogP3.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
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-(methylamino)benzoate
CID 16596143
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 42974308
3-(4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 668259
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 34191949
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 16543394

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 97424187) is (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C\C(=O)Nc2ccccc2C(=O)OCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is VWEKVZVESSLPQE-QINSGFPZSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-33-18-13-10-17(11-14-18)12-15-23(29)27-22-9-5-4-8-21(22)26(32)34-16-28-24(30)19-6-2-3-7-20(19)25(28)31/h2-15H,16H2,1H3,(H,27,29)/b15-12-.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
(1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 456.45 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-[[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 97424187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).