ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

C21H20N2O5 — CID 53275933

IUPACethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CCC1(C(=O)OCC)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O5/c1-3-13-21(20(25)28-4-2)18-8-6-5-7-17(18)19(24)22(21)14-15-9-11-16(12-10-15)23(26)27/h3,5-12H,1,4,13-14H2,2H3
InChIKeyLIWUQIAEDONQBN-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.59
Rot. Bonds7

About ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate

ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (PubChem CID 53275933) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
PubChem CID53275933
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
SMILESC=CCC1(C(=O)OCC)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20N2O5/c1-3-13-21(20(25)28-4-2)18-8-6-5-7-17(18)19(24)22(21)14-15-9-11-16(12-10-15)23(26)27/h3,5-12H,1,4,13-14H2,2H3
InChIKeyLIWUQIAEDONQBN-UHFFFAOYSA-N
XLogP3.59
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate hydrochloride
CID 2830981
(4-Nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoate
CID 15945640
Ethyl (S)-alpha-((4-aminophenyl)methyl)-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetate monohydrochloride
CID 44148355
Ethyl (alphaS)-alpha-((4-aminophenyl)methyl)-1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetate
CID 774933
Phthalyl-allysine-4-nitrobenzyl ester
CID 129375
(S)-Ethyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-nitrophenyl)propanoate
CID 21116223
2-[[(2R,3S)-3-[(S)-fluoro-(4-nitrophenyl)methyl]oxiran-2-yl]methyl]isoindole-1,3-dione
CID 135068869
Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 86569
Ethyl 3-(4-aminophenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 100024
2-[(1R)-1-carboxy-2-(4-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752635
(4-Nitrophenyl)methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 20407185
1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 69483954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The IUPAC name of ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate (CID 53275933) is ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The canonical SMILES for ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is C=CCC1(C(=O)OCC)c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
The InChIKey is LIWUQIAEDONQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-13-21(20(25)28-4-2)18-8-6-5-7-17(18)19(24)22(21)14-15-9-11-16(12-10-15)23(26)27/h3,5-12H,1,4,13-14H2,2H3.
What are the key properties of ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate?
ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate is sourced from PubChem (CID 53275933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).