ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate

C19H16ClNO3 — CID 110188971

IUPACethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)c2ccccc2/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-24-18(22)12-21-17(11-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)19(21)23/h3-11H,2,12H2,1H3/b17-11+
InChIKeyIPONWGGXLYWYID-GZTJUZNOSA-N
MW341.79 g/mol
LogP3.86
Rot. Bonds4

About ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate

ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate (PubChem CID 110188971) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
PubChem CID110188971
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Nameethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)c2ccccc2/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO3/c1-2-24-18(22)12-21-17(11-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)19(21)23/h3-11H,2,12H2,1H3/b17-11+
InChIKeyIPONWGGXLYWYID-GZTJUZNOSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
(1,3-Dioxoisoindol-2-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7998387
2-[2-[2-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethyl]isoindole-1,3-dione
CID 118109250
2-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 716564
2-(1,3-Dioxoisoindol-2-yl)ethyl 2-[(4-chlorobenzoyl)amino]acetate
CID 4782861
(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]propanoic acid
CID 172468853
[1-(4-Chlorobenzoyl)-4-(2-methylphenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42681127
(E)-2-(4-(4-chlorophenyl)but-3-en-1-yl)isoindoline-1,3-dione
CID 10781369
2-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]acetic acid
CID 12529502
(E)-2-(3-(4-chlorophenyl)allyl)isoindoline-1,3-dione
CID 12715541
ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate
CID 10425054
5-chloro-2-(2-methoxyethyl)-2-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]-3H-isoindol-2-ium-1-one
CID 91571711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate (CID 110188971) is ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate is CCOC(=O)CN1C(=O)c2ccccc2/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate?
The InChIKey is IPONWGGXLYWYID-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-2-24-18(22)12-21-17(11-13-7-9-14(20)10-8-13)15-5-3-4-6-16(15)19(21)23/h3-11H,2,12H2,1H3/b17-11+.
What are the key properties of ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate?
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate has a molecular weight of 341.79 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate is sourced from PubChem (CID 110188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).