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

C24H17Cl2NO3 — CID 54308760

IUPACbenzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
SMILESO=C(CN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C24H17Cl2NO3/c25-20-11-10-17(13-21(20)26)12-19-18-8-4-5-9-22(18)27(24(19)29)14-23(28)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeySJJWLXNFKDINHP-UHFFFAOYSA-N
MW438.31 g/mol
LogP5.62
Rot. Bonds5

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

benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate (PubChem CID 54308760) has the molecular formula C24H17Cl2NO3 and a molecular weight of 438.31 g/mol. Its IUPAC name is benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
PubChem CID54308760
Molecular FormulaC24H17Cl2NO3
Molecular Weight438.31 g/mol
Exact Mass437.06
IUPAC Namebenzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate
SMILESO=C(CN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C24H17Cl2NO3/c25-20-11-10-17(13-21(20)26)12-19-18-8-4-5-9-22(18)27(24(19)29)14-23(28)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeySJJWLXNFKDINHP-UHFFFAOYSA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.31
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate?
The IUPAC name of benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate (CID 54308760) is benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate is O=C(CN1C(=O)C(=Cc2ccc(Cl)c(Cl)c2)c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate?
The InChIKey is SJJWLXNFKDINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO3/c25-20-11-10-17(13-21(20)26)12-19-18-8-4-5-9-22(18)27(24(19)29)14-23(28)30-15-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate?
benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 438.31 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[(3,4-dichlorophenyl)methylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 54308760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).