[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H14ClN3O8 — CID 1182361

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1Cl
InChIInChI=1S/C19H14ClN3O8/c1-30-14-6-5-10(7-12(14)20)21-15(24)9-31-16(25)8-22-18(26)11-3-2-4-13(23(28)29)17(11)19(22)27/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyLHPFKCKIJHBCNV-UHFFFAOYSA-N
MW447.79 g/mol
LogP2.03
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1182361) has the molecular formula C19H14ClN3O8 and a molecular weight of 447.79 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1182361
Molecular FormulaC19H14ClN3O8
Molecular Weight447.79 g/mol
Exact Mass447.05
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1Cl
InChIInChI=1S/C19H14ClN3O8/c1-30-14-6-5-10(7-12(14)20)21-15(24)9-31-16(25)8-22-18(26)11-3-2-4-13(23(28)29)17(11)19(22)27/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyLHPFKCKIJHBCNV-UHFFFAOYSA-N
XLogP2.03
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 42976069
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113201377
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587613
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
N-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201726
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8572651
[2-oxo-2-(prop-2-enylamino)ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3910768

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1182361) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is COc1ccc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LHPFKCKIJHBCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O8/c1-30-14-6-5-10(7-12(14)20)21-15(24)9-31-16(25)8-22-18(26)11-3-2-4-13(23(28)29)17(11)19(22)27/h2-7H,8-9H2,1H3,(H,21,24).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 447.79 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1182361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).