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

C32H26N2O4 — CID 19125900

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate (PubChem CID 19125900) has the molecular formula C32H26N2O4 and a molecular weight of 502.57 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
• PubChem CID: 19125900
• Molecular Formula: C32H26N2O4
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.19
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate
• SMILES: Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccccc5C)ccc43)cc2)cc1
• InChI: InChI=1S/C32H26N2O4/c1-20-7-9-22(10-8-20)19-36-24-13-11-23(12-14-24)30-27-16-15-25(17-29(27)38-31(34)28(30)18-33)37-32(35)26-6-4-3-5-21(26)2/h3-17,30H,19,34H2,1-2H3
• InChIKey: GVDFANMALFSVHJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate (CID 19125900) is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate is Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccccc5C)ccc43)cc2)cc1.

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

The InChIKey is GVDFANMALFSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4/c1-20-7-9-22(10-8-20)19-36-24-13-11-23(12-14-24)30-27-16-15-25(17-29(27)38-31(34)28(30)18-33)37-32(35)26-6-4-3-5-21(26)2/h3-17,30H,19,34H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate has a molecular weight of 502.57 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-methylbenzoate is sourced from PubChem (CID 19125900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).