[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

C37H32N2O6 — CID 19129813

About [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129813) has the molecular formula C37H32N2O6 and a molecular weight of 600.67 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129813
• Molecular Formula: C37H32N2O6
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.23
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C37H32N2O6/c1-20-6-8-24(9-7-20)19-42-30-13-10-25(16-33(30)41-5)34-27-12-11-26(17-32(27)45-36(39)29(34)18-38)43-37(40)35-23(4)28-14-21(2)22(3)15-31(28)44-35/h6-17,34H,19,39H2,1-5H3
• InChIKey: BXFBJXZHQJDLPW-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (CID 19129813) is [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)ccc1OCc1ccc(C)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is BXFBJXZHQJDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O6/c1-20-6-8-24(9-7-20)19-42-30-13-10-25(16-33(30)41-5)34-27-12-11-26(17-32(27)45-36(39)29(34)18-38)43-37(40)35-23(4)28-14-21(2)22(3)15-31(28)44-35/h6-17,34H,19,39H2,1-5H3.

What are the key properties of [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 600.67 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).