[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H17NO4 — CID 7738610

IUPAC[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC/C=C/c3ccccc3)cc2C1=O
InChIInChI=1S/C21H17NO4/c1-2-12-22-19(23)17-11-10-16(14-18(17)20(22)24)21(25)26-13-6-9-15-7-4-3-5-8-15/h2-11,14H,1,12-13H2/b9-6+
InChIKeyCPRKLPLRGQNKRG-RMKNXTFCSA-N
MW347.37 g/mol
LogP3.34
Rot. Bonds6

About [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 7738610) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID7738610
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC/C=C/c3ccccc3)cc2C1=O
InChIInChI=1S/C21H17NO4/c1-2-12-22-19(23)17-11-10-16(14-18(17)20(22)24)21(25)26-13-6-9-15-7-4-3-5-8-15/h2-11,14H,1,12-13H2/b9-6+
InChIKeyCPRKLPLRGQNKRG-RMKNXTFCSA-N
XLogP3.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.34
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 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
[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-oxo-2-(N-propan-2-ylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639449
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-(2-methoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510643
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
3-phenylprop-2-enyl 3-hydroxybenzoate
CID 71953563

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 7738610) is [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OC/C=C/c3ccccc3)cc2C1=O.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is CPRKLPLRGQNKRG-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-12-22-19(23)17-11-10-16(14-18(17)20(22)24)21(25)26-13-6-9-15-7-4-3-5-8-15/h2-11,14H,1,12-13H2/b9-6+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 7738610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).