benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate

C25H19Cl2NO3 — CID 10456510

IUPACbenzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
SMILESC/C(=C1\C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H19Cl2NO3/c1-16(18-11-12-20(26)21(27)13-18)24-19-9-5-6-10-22(19)28(25(24)30)14-23(29)31-15-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3/b24-16+
InChIKeySKXJEEOSGHIOBH-LFVJCYFKSA-N
MW452.34 g/mol
LogP6.01
Rot. Bonds5

About benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate

benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate (PubChem CID 10456510) has the molecular formula C25H19Cl2NO3 and a molecular weight of 452.34 g/mol. Its IUPAC name is benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
PubChem CID10456510
Molecular FormulaC25H19Cl2NO3
Molecular Weight452.34 g/mol
Exact Mass451.07
IUPAC Namebenzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate
SMILESC/C(=C1\C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H19Cl2NO3/c1-16(18-11-12-20(26)21(27)13-18)24-19-9-5-6-10-22(19)28(25(24)30)14-23(29)31-15-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3/b24-16+
InChIKeySKXJEEOSGHIOBH-LFVJCYFKSA-N
XLogP6.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
CID 54308760
2-[(3E)-2-oxo-3-(1-phenylethylidene)indol-1-yl]acetic acid
CID 58201658
[2-oxo-3-(1-phenylethylidene)indol-1-yl]methyl acetate
CID 175276403
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
(3,4-dichlorophenyl)methyl 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708848
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609
(3-chlorophenyl)methyl 2-(5-chloro-2,3-dioxoindol-1-yl)acetate
CID 121403500
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
benzyl 2-(2,3-dioxo-5,6-dihydro-4H-1-benzazocin-1-yl)acetate
CID 13499444
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate?
The IUPAC name of benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate (CID 10456510) is benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate is C/C(=C1\C(=O)N(CC(=O)OCc2ccccc2)c2ccccc21)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate?
The InChIKey is SKXJEEOSGHIOBH-LFVJCYFKSA-N. The full InChI is InChI=1S/C25H19Cl2NO3/c1-16(18-11-12-20(26)21(27)13-18)24-19-9-5-6-10-22(19)28(25(24)30)14-23(29)31-15-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3/b24-16+.
What are the key properties of benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate?
benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 452.34 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3E)-3-[1-(3,4-dichlorophenyl)ethylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 10456510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).