(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H19NO4 — CID 16548295

IUPAC(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)C)cc3)cc2C1=O
InChIInChI=1S/C21H19NO4/c1-4-11-22-19(23)17-10-7-15(12-18(17)20(22)24)21(25)26-16-8-5-14(6-9-16)13(2)3/h4-10,12-13H,1,11H2,2-3H3
InChIKeyJEZQFWQGQLKCDY-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.81
Rot. Bonds5

About (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16548295) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16548295
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)C)cc3)cc2C1=O
InChIInChI=1S/C21H19NO4/c1-4-11-22-19(23)17-10-7-15(12-18(17)20(22)24)21(25)26-16-8-5-14(6-9-16)13(2)3/h4-10,12-13H,1,11H2,2-3H3
InChIKeyJEZQFWQGQLKCDY-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8765887
(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8766005
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
N-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 9186841
1,3-dioxo-N-(3-propan-2-ylphenyl)-2-prop-2-enylisoindole-5-carboxamide
CID 9226822
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16548295) is (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C(C)C)cc3)cc2C1=O.
What is the InChIKey of (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is JEZQFWQGQLKCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-4-11-22-19(23)17-10-7-15(12-18(17)20(22)24)21(25)26-16-8-5-14(6-9-16)13(2)3/h4-10,12-13H,1,11H2,2-3H3.
What are the key properties of (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16548295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).