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

C30H19Cl2FN2O4 — CID 19126309

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate (PubChem CID 19126309) has the molecular formula C30H19Cl2FN2O4 and a molecular weight of 561.40 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
• PubChem CID: 19126309
• Molecular Formula: C30H19Cl2FN2O4
• Molecular Weight: 561.40 g/mol
• Exact Mass: 560.07
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C30H19Cl2FN2O4/c31-20-6-1-19(26(32)13-20)16-37-22-9-4-17(5-10-22)28-24-12-11-23(14-27(24)39-29(35)25(28)15-34)38-30(36)18-2-7-21(33)8-3-18/h1-14,28H,16,35H2
• InChIKey: ZOGVKPSVQJLLDX-UHFFFAOYSA-N
• XLogP: 7.15
• 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	561.40
LogP ≤ 5	7.15
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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate (CID 19126309) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is ZOGVKPSVQJLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl2FN2O4/c31-20-6-1-19(26(32)13-20)16-37-22-9-4-17(5-10-22)28-24-12-11-23(14-27(24)39-29(35)25(28)15-34)38-30(36)18-2-7-21(33)8-3-18/h1-14,28H,16,35H2.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate has a molecular weight of 561.40 g/mol, XLogP of 7.15, 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-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 19126309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).