2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C19H16N2O7 — CID 7796898

IUPAC2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OCCOC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H16N2O7/c1-12-2-5-14(6-3-12)27-8-9-28-17(22)11-20-18(23)15-7-4-13(21(25)26)10-16(15)19(20)24/h2-7,10H,8-9,11H2,1H3
InChIKeyIOQLXWQHXSQXCK-UHFFFAOYSA-N
MW384.34 g/mol
LogP2.12
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7796898) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID7796898
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OCCOC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H16N2O7/c1-12-2-5-14(6-3-12)27-8-9-28-17(22)11-20-18(23)15-7-4-13(21(25)26)10-16(15)19(20)24/h2-7,10H,8-9,11H2,1H3
InChIKeyIOQLXWQHXSQXCK-UHFFFAOYSA-N
XLogP2.12
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796935
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
2-[3-(4-chlorophenoxy)propyl]-5-nitroisoindole-1,3-dione
CID 16569429
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20999477
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476438

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 7796898) is 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(OCCOC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IOQLXWQHXSQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c1-12-2-5-14(6-3-12)27-8-9-28-17(22)11-20-18(23)15-7-4-13(21(25)26)10-16(15)19(20)24/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 384.34 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7796898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).