[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C20H14Cl2N2O5 — CID 16510733

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O
InChIInChI=1S/C20H14Cl2N2O5/c1-2-7-24-18(26)13-5-3-11(8-14(13)19(24)27)20(28)29-10-17(25)23-12-4-6-15(21)16(22)9-12/h2-6,8-9H,1,7,10H2,(H,23,25)
InChIKeyBEQWCEYLBDVQOJ-UHFFFAOYSA-N
MW433.25 g/mol
LogP3.57
Rot. Bonds6

About [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510733) has the molecular formula C20H14Cl2N2O5 and a molecular weight of 433.25 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510733
Molecular FormulaC20H14Cl2N2O5
Molecular Weight433.25 g/mol
Exact Mass432.03
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O
InChIInChI=1S/C20H14Cl2N2O5/c1-2-7-24-18(26)13-5-3-11(8-14(13)19(24)27)20(28)29-10-17(25)23-12-4-6-15(21)16(22)9-12/h2-6,8-9H,1,7,10H2,(H,23,25)
InChIKeyBEQWCEYLBDVQOJ-UHFFFAOYSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359802
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738647
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510745
[2-oxo-2-(2-phenylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510641
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686240
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16796544
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 24671628

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510733) is [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is BEQWCEYLBDVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O5/c1-2-7-24-18(26)13-5-3-11(8-14(13)19(24)27)20(28)29-10-17(25)23-12-4-6-15(21)16(22)9-12/h2-6,8-9H,1,7,10H2,(H,23,25).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 433.25 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).