[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate

C25H19BrN2O7 — CID 19227465

About [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 19227465) has the molecular formula C25H19BrN2O7 and a molecular weight of 539.34 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
• PubChem CID: 19227465
• Molecular Formula: C25H19BrN2O7
• Molecular Weight: 539.34 g/mol
• Exact Mass: 538.04
• IUPAC Name: [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
• SMILES: COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H19BrN2O7/c1-32-22-11-15(10-17(14-27)23(29)28-6-8-33-9-7-28)2-4-21(22)35-25(31)19-13-16-12-18(26)3-5-20(16)34-24(19)30/h2-5,10-13H,6-9H2,1H3/b17-10+
• InChIKey: GEQRWHQLLQEGFW-LICLKQGHSA-N
• XLogP: 3.55
• TPSA: 119.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.34
LogP ≤ 5	3.55
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': '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-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate?

The IUPAC name of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate (CID 19227465) is [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate.

What is the SMILES notation for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate?

The canonical SMILES for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate is COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OC(=O)c1cc2cc(Br)ccc2oc1=O.

What is the InChIKey of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate?

The InChIKey is GEQRWHQLLQEGFW-LICLKQGHSA-N. The full InChI is InChI=1S/C25H19BrN2O7/c1-32-22-11-15(10-17(14-27)23(29)28-6-8-33-9-7-28)2-4-21(22)35-25(31)19-13-16-12-18(26)3-5-20(16)34-24(19)30/h2-5,10-13H,6-9H2,1H3/b17-10+.

What are the key properties of [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate?

[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 539.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19227465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).