[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

C24H18ClN3O7 — CID 3638167

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H18ClN3O7/c25-18-10-9-15(28(33)34)12-19(18)26-20(29)13-35-21(30)8-3-11-27-23(31)16-6-1-4-14-5-2-7-17(22(14)16)24(27)32/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,26,29)
InChIKeyOXVKQWGWPXMUMC-UHFFFAOYSA-N
MW495.88 g/mol
LogP3.96
Rot. Bonds8

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (PubChem CID 3638167) has the molecular formula C24H18ClN3O7 and a molecular weight of 495.88 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
PubChem CID3638167
Molecular FormulaC24H18ClN3O7
Molecular Weight495.88 g/mol
Exact Mass495.08
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C24H18ClN3O7/c25-18-10-9-15(28(33)34)12-19(18)26-20(29)13-35-21(30)8-3-11-27-23(31)16-6-1-4-14-5-2-7-17(22(14)16)24(27)32/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,26,29)
InChIKeyOXVKQWGWPXMUMC-UHFFFAOYSA-N
XLogP3.96
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 16591431
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4847981
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 7184818
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4241941
[2-(2-methylpropylamino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 4280885
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488038
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate (CID 3638167) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
The InChIKey is OXVKQWGWPXMUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O7/c25-18-10-9-15(28(33)34)12-19(18)26-20(29)13-35-21(30)8-3-11-27-23(31)16-6-1-4-14-5-2-7-17(22(14)16)24(27)32/h1-2,4-7,9-10,12H,3,8,11,13H2,(H,26,29).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate has a molecular weight of 495.88 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate is sourced from PubChem (CID 3638167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).