2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C19H14Cl2N2O7 — CID 5241114

IUPAC2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2N2O7/c20-11-4-5-15(13(21)10-11)29-8-9-30-16(24)6-7-22-18(25)12-2-1-3-14(23(27)28)17(12)19(22)26/h1-5,10H,6-9H2
InChIKeyCMRNDBYJULHJAV-UHFFFAOYSA-N
MW453.23 g/mol
LogP3.51
Rot. Bonds8

About 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 5241114) has the molecular formula C19H14Cl2N2O7 and a molecular weight of 453.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID5241114
Molecular FormulaC19H14Cl2N2O7
Molecular Weight453.23 g/mol
Exact Mass452.02
IUPAC Name2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl2N2O7/c20-11-4-5-15(13(21)10-11)29-8-9-30-16(24)6-7-22-18(25)12-2-1-3-14(23(27)28)17(12)19(22)26/h1-5,10H,6-9H2
InChIKeyCMRNDBYJULHJAV-UHFFFAOYSA-N
XLogP3.51
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 53.51
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

(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
methyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxymethyl]benzoate
CID 3996289
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3990242

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 5241114) is 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CMRNDBYJULHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O7/c20-11-4-5-15(13(21)10-11)29-8-9-30-16(24)6-7-22-18(25)12-2-1-3-14(23(27)28)17(12)19(22)26/h1-5,10H,6-9H2.
What are the key properties of 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 453.23 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 5241114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).