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

C31H23N3O6 — CID 19126534

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

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate (PubChem CID 19126534) has the molecular formula C31H23N3O6 and a molecular weight of 533.54 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
• PubChem CID: 19126534
• Molecular Formula: C31H23N3O6
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
• SMILES: Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5cccc([N+](=O)[O-])c5)ccc43)c2)cc1
• InChI: InChI=1S/C31H23N3O6/c1-19-8-10-20(11-9-19)18-38-24-7-3-4-21(15-24)29-26-13-12-25(16-28(26)40-30(33)27(29)17-32)39-31(35)22-5-2-6-23(14-22)34(36)37/h2-16,29H,18,33H2,1H3
• InChIKey: KVSDSKGBFWCHDJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate (CID 19126534) is [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate is Cc1ccc(COc2cccc(C3C(C#N)=C(N)Oc4cc(OC(=O)c5cccc([N+](=O)[O-])c5)ccc43)c2)cc1.

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

The InChIKey is KVSDSKGBFWCHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O6/c1-19-8-10-20(11-9-19)18-38-24-7-3-4-21(15-24)29-26-13-12-25(16-28(26)40-30(33)27(29)17-32)39-31(35)22-5-2-6-23(14-22)34(36)37/h2-16,29H,18,33H2,1H3.

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

[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate has a molecular weight of 533.54 g/mol, XLogP of 5.92, 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-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate is sourced from PubChem (CID 19126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).