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

C31H22Cl2N2O4 — CID 19125925

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 19125925) has the molecular formula C31H22Cl2N2O4 and a molecular weight of 557.43 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
• PubChem CID: 19125925
• Molecular Formula: C31H22Cl2N2O4
• Molecular Weight: 557.43 g/mol
• Exact Mass: 556.10
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate
• SMILES: Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccc(Cl)cc5Cl)ccc43)cc2)cc1
• InChI: InChI=1S/C31H22Cl2N2O4/c1-18-2-4-19(5-3-18)17-37-22-9-6-20(7-10-22)29-25-13-11-23(15-28(25)39-30(35)26(29)16-34)38-31(36)24-12-8-21(32)14-27(24)33/h2-15,29H,17,35H2,1H3
• InChIKey: WZRNZXKQKOWSDZ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	7.32
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] 2,4-dichlorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate (CID 19125925) is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate is Cc1ccc(COc2ccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5ccc(Cl)cc5Cl)ccc43)cc2)cc1.

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

The InChIKey is WZRNZXKQKOWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O4/c1-18-2-4-19(5-3-18)17-37-22-9-6-20(7-10-22)29-25-13-11-23(15-28(25)39-30(35)26(29)16-34)38-31(36)24-12-8-21(32)14-27(24)33/h2-15,29H,17,35H2,1H3.

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 557.43 g/mol, XLogP of 7.32, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 19125925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).