[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate

C31H26N2O6 — CID 19127446

About [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (PubChem CID 19127446) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• PubChem CID: 19127446
• Molecular Formula: C31H26N2O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.18
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H26N2O6/c1-3-35-28-15-21(10-13-25(28)37-18-20-8-6-19(2)7-9-20)29-23-12-11-22(38-31(34)26-5-4-14-36-26)16-27(23)39-30(33)24(29)17-32/h4-16,29H,3,18,33H2,1-2H3
• InChIKey: OBWYIDZLSRMDDI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	6.00
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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate (CID 19127446) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccco4)ccc32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is OBWYIDZLSRMDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-3-35-28-15-21(10-13-25(28)37-18-20-8-6-19(2)7-9-20)29-23-12-11-22(38-31(34)26-5-4-14-36-26)16-27(23)39-30(33)24(29)17-32/h4-16,29H,3,18,33H2,1-2H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate has a molecular weight of 522.56 g/mol, XLogP of 6.00, 8 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-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] furan-2-carboxylate is sourced from PubChem (CID 19127446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).