ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate

C23H17N3O8 — CID 19197353

IUPACethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C23H17N3O8/c1-2-33-23(30)15(13-24)11-14-5-3-6-16(12-14)34-19(27)9-10-25-21(28)17-7-4-8-18(26(31)32)20(17)22(25)29/h3-8,11-12H,2,9-10H2,1H3/b15-11+
InChIKeyLXZGKAXWPLFCLI-RVDMUPIBSA-N
MW463.40 g/mol
LogP2.66
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate (PubChem CID 19197353) has the molecular formula C23H17N3O8 and a molecular weight of 463.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
PubChem CID19197353
Molecular FormulaC23H17N3O8
Molecular Weight463.40 g/mol
Exact Mass463.10
IUPAC Nameethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C23H17N3O8/c1-2-33-23(30)15(13-24)11-14-5-3-6-16(12-14)34-19(27)9-10-25-21(28)17-7-4-8-18(26(31)32)20(17)22(25)29/h3-8,11-12H,2,9-10H2,1H3/b15-11+
InChIKeyLXZGKAXWPLFCLI-RVDMUPIBSA-N
XLogP2.66
TPSA156.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184602
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 1180207
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
CID 19184608
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
ethyl (E)-2-cyano-3-[3-[2-(2,6-dimethylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196728
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate (CID 19197353) is ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
The InChIKey is LXZGKAXWPLFCLI-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H17N3O8/c1-2-33-23(30)15(13-24)11-14-5-3-6-16(12-14)34-19(27)9-10-25-21(28)17-7-4-8-18(26(31)32)20(17)22(25)29/h3-8,11-12H,2,9-10H2,1H3/b15-11+.
What are the key properties of ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate has a molecular weight of 463.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate is sourced from PubChem (CID 19197353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).