[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate

C34H26N2O5 — CID 19129667

About [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129667) has the molecular formula C34H26N2O5 and a molecular weight of 542.59 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129667
• Molecular Formula: C34H26N2O5
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.18
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5oc6ccccc6c5C)ccc43)c2)cc1
• InChI: InChI=1S/C34H26N2O5/c1-20-10-12-22(13-11-20)19-38-24-7-5-6-23(16-24)31-27-15-14-25(17-30(27)41-33(36)28(31)18-35)39-34(37)32-21(2)26-8-3-4-9-29(26)40-32/h3-17,31H,19,36H2,1-2H3
• InChIKey: KGVLMXHRKWCPQS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 19129667) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5oc6ccccc6c5C)ccc43)c2)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is KGVLMXHRKWCPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N2O5/c1-20-10-12-22(13-11-20)19-38-24-7-5-6-23(16-24)31-27-15-14-25(17-30(27)41-33(36)28(31)18-35)39-34(37)32-21(2)26-8-3-4-9-29(26)40-32/h3-17,31H,19,36H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).