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

C33H32N2O6 — CID 19129174

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129174) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129174
• Molecular Formula: C33H32N2O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.23
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)cc(C)c5c4C)ccc32)ccc1OCC(C)C
• InChI: InChI=1S/C33H32N2O6/c1-17(2)16-38-25-10-7-21(13-27(25)37-6)30-23-9-8-22(14-26(23)41-32(35)24(30)15-34)39-33(36)31-20(5)29-19(4)11-18(3)12-28(29)40-31/h7-14,17,30H,16,35H2,1-6H3
• InChIKey: XGLWQGJCLZNBKY-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	6.84
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-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate (CID 19129174) is [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)cc(C)c5c4C)ccc32)ccc1OCC(C)C.

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

The InChIKey is XGLWQGJCLZNBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-17(2)16-38-25-10-7-21(13-27(25)37-6)30-23-9-8-22(14-26(23)41-32(35)24(30)15-34)39-33(36)31-20(5)29-19(4)11-18(3)12-28(29)40-31/h7-14,17,30H,16,35H2,1-6H3.

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

[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 552.63 g/mol, XLogP of 6.84, 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-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 3,4,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).