(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C20H17NO4 — CID 7359862

IUPAC(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O
InChIInChI=1S/C20H17NO4/c1-3-10-21-18(22)16-9-8-14(11-17(16)19(21)23)20(24)25-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3
InChIKeyQKNNZUNCQZLPJY-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.13
Rot. Bonds5

About (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7359862) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7359862
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O
InChIInChI=1S/C20H17NO4/c1-3-10-21-18(22)16-9-8-14(11-17(16)19(21)23)20(24)25-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3
InChIKeyQKNNZUNCQZLPJY-UHFFFAOYSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179338
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510751
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
(2-chlorophenyl)methyl 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188033

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7359862) is (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCc3ccccc3C)cc2C1=O.
What is the InChIKey of (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is QKNNZUNCQZLPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-10-21-18(22)16-9-8-14(11-17(16)19(21)23)20(24)25-12-15-7-5-4-6-13(15)2/h3-9,11H,1,10,12H2,2H3.
What are the key properties of (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).