[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate

C25H21NO8 — CID 19207227

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 19207227) has the molecular formula C25H21NO8 and a molecular weight of 463.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
• PubChem CID: 19207227
• Molecular Formula: C25H21NO8
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.13
• IUPAC Name: [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
• SMILES: CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(OC)ccc3oc2=O)c(OCC)c1
• InChI: InChI=1S/C25H21NO8/c1-4-31-22-11-15(10-17(14-26)23(27)32-5-2)6-8-21(22)34-25(29)19-13-16-12-18(30-3)7-9-20(16)33-24(19)28/h6-13H,4-5H2,1-3H3/b17-10+
• InChIKey: CISXGNPMSOOVDZ-LICLKQGHSA-N
• XLogP: 3.89
• TPSA: 125.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?

The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate (CID 19207227) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate.

What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?

The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(OC)ccc3oc2=O)c(OCC)c1.

What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?

The InChIKey is CISXGNPMSOOVDZ-LICLKQGHSA-N. The full InChI is InChI=1S/C25H21NO8/c1-4-31-22-11-15(10-17(14-26)23(27)32-5-2)6-8-21(22)34-25(29)19-13-16-12-18(30-3)7-9-20(16)33-24(19)28/h6-13H,4-5H2,1-3H3/b17-10+.

What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 463.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19207227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).