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

C20H17NO4 — CID 9097214

IUPAC(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C)c(C)c3)cc2C1=O
InChIInChI=1S/C20H17NO4/c1-4-9-21-18(22)16-8-6-14(11-17(16)19(21)23)20(24)25-15-7-5-12(2)13(3)10-15/h4-8,10-11H,1,9H2,2-3H3
InChIKeyLHHTXNLCURCTJG-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.30
Rot. Bonds4

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

(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 9097214) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID9097214
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C)c(C)c3)cc2C1=O
InChIInChI=1S/C20H17NO4/c1-4-9-21-18(22)16-8-6-14(11-17(16)19(21)23)20(24)25-15-7-5-12(2)13(3)10-15/h4-8,10-11H,1,9H2,2-3H3
InChIKeyLHHTXNLCURCTJG-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.30
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) 2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylate
CID 9324330
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
(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
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
[4-[4-[4-[2-(aminomethyl)-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-(aminomethyl)-1,3-dioxoisoindole-5-carboxylate
CID 163569340
bis([4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxy-3-methylphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate;bis([4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxy-3-methylphenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);bis([4-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate)
CID 163541013
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579
5,6-dimethyl-2-prop-2-enylisoindole-1,3-dione
CID 102041761

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 9097214) is (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C)c(C)c3)cc2C1=O.
What is the InChIKey of (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is LHHTXNLCURCTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-4-9-21-18(22)16-8-6-14(11-17(16)19(21)23)20(24)25-15-7-5-12(2)13(3)10-15/h4-8,10-11H,1,9H2,2-3H3.
What are the key properties of (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 9097214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).