[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C20H16ClN3O7 — CID 4843748

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O7/c21-12-7-8-15(16(10-12)24(29)30)22-17(25)11-31-18(26)6-3-9-23-19(27)13-4-1-2-5-14(13)20(23)28/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)
InChIKeyNHFJLGNKPIRDMD-UHFFFAOYSA-N
MW445.82 g/mol
LogP2.81
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 4843748) has the molecular formula C20H16ClN3O7 and a molecular weight of 445.82 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID4843748
Molecular FormulaC20H16ClN3O7
Molecular Weight445.82 g/mol
Exact Mass445.07
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O7/c21-12-7-8-15(16(10-12)24(29)30)22-17(25)11-31-18(26)6-3-9-23-19(27)13-4-1-2-5-14(13)20(23)28/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25)
InChIKeyNHFJLGNKPIRDMD-UHFFFAOYSA-N
XLogP2.81
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.82
LogP ≤ 52.81
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'}

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8853834
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 27188099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840762
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3638167
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 35695274
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 4262340
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394501
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 4843748) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(COC(=O)CCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is NHFJLGNKPIRDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O7/c21-12-7-8-15(16(10-12)24(29)30)22-17(25)11-31-18(26)6-3-9-23-19(27)13-4-1-2-5-14(13)20(23)28/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,22,25).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 445.82 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 4843748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).