[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C22H16N4O8 — CID 19184602

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H16N4O8/c1-33-17-10-12(9-13(11-23)20(24)28)5-6-16(17)34-18(27)7-8-25-21(29)14-3-2-4-15(26(31)32)19(14)22(25)30/h2-6,9-10H,7-8H2,1H3,(H2,24,28)/b13-9+
InChIKeyFEELFGOUVGWPGL-UKTHLTGXSA-N
MW464.39 g/mol
LogP1.59
Rot. Bonds8

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 19184602) has the molecular formula C22H16N4O8 and a molecular weight of 464.39 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID19184602
Molecular FormulaC22H16N4O8
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H16N4O8/c1-33-17-10-12(9-13(11-23)20(24)28)5-6-16(17)34-18(27)7-8-25-21(29)14-3-2-4-15(26(31)32)19(14)22(25)30/h2-6,9-10H,7-8H2,1H3,(H2,24,28)/b13-9+
InChIKeyFEELFGOUVGWPGL-UKTHLTGXSA-N
XLogP1.59
TPSA182.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184371
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184644
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 20998443
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 19181897
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184640
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 19184602) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is FEELFGOUVGWPGL-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H16N4O8/c1-33-17-10-12(9-13(11-23)20(24)28)5-6-16(17)34-18(27)7-8-25-21(29)14-3-2-4-15(26(31)32)19(14)22(25)30/h2-6,9-10H,7-8H2,1H3,(H2,24,28)/b13-9+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 464.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 19184602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).