ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate

C25H22N2O7 — CID 1193417

About ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate (PubChem CID 1193417) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
• PubChem CID: 1193417
• Molecular Formula: C25H22N2O7
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.14
• IUPAC Name: ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)/C(C#N)=C\c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c(OCC)c1
• InChI: InChI=1S/C25H22N2O7/c1-3-32-21-14-16(13-17(15-26)25(31)33-4-2)9-10-20(21)34-22(28)11-12-27-23(29)18-7-5-6-8-19(18)24(27)30/h5-10,13-14H,3-4,11-12H2,1-2H3/b17-13-
• InChIKey: WOOSAKYUPFNTIT-LGMDPLHJSA-N
• XLogP: 3.15
• TPSA: 123.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate?

The IUPAC name of ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate (CID 1193417) is ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate.

What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate?

The canonical SMILES for ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c(OCC)c1.

What is the InChIKey of ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate?

The InChIKey is WOOSAKYUPFNTIT-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-3-32-21-14-16(13-17(15-26)25(31)33-4-2)9-10-20(21)34-22(28)11-12-27-23(29)18-7-5-6-8-19(18)24(27)30/h5-10,13-14H,3-4,11-12H2,1-2H3/b17-13-.

What are the key properties of ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate?

ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 462.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 1193417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).