2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C19H13Cl2NO4 — CID 2421425

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13Cl2NO4/c20-13-7-5-12(16(21)11-13)6-8-17(23)26-10-9-22-18(24)14-3-1-2-4-15(14)19(22)25/h1-8,11H,9-10H2/b8-6+
InChIKeyULENCNLLXGKXSO-SOFGYWHQSA-N
MW390.22 g/mol
LogP3.85
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate

2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 2421425) has the molecular formula C19H13Cl2NO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID2421425
Molecular FormulaC19H13Cl2NO4
Molecular Weight390.22 g/mol
Exact Mass389.02
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13Cl2NO4/c20-13-7-5-12(16(21)11-13)6-8-17(23)26-10-9-22-18(24)14-3-1-2-4-15(14)19(22)25/h1-8,11H,9-10H2/b8-6+
InChIKeyULENCNLLXGKXSO-SOFGYWHQSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate
CID 71953121
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
(2-chloro-6-fluorophenyl)methyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3610173
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684
(2,5-dioxopyrrolidin-1-yl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 102534806
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(3,5-dichlorobenzoyl)carbamothioate
CID 42631516

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 2421425) is 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1Cl)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is ULENCNLLXGKXSO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H13Cl2NO4/c20-13-7-5-12(16(21)11-13)6-8-17(23)26-10-9-22-18(24)14-3-1-2-4-15(14)19(22)25/h1-8,11H,9-10H2/b8-6+.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 390.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2421425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).