[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

C31H22FN3O7 — CID 19126235

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19126235) has the molecular formula C31H22FN3O7 and a molecular weight of 567.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• PubChem CID: 19126235
• Molecular Formula: C31H22FN3O7
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.14
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C31H22FN3O7/c32-21-9-5-19(6-10-21)17-39-22-11-7-20(8-12-22)30-24-14-13-23(15-28(24)42-31(34)25(30)16-33)41-29(36)18-40-27-4-2-1-3-26(27)35(37)38/h1-15,30H,17-18,34H2
• InChIKey: RGLZIMIDSPKEDU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 146.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19126235) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3ccccc3[N+](=O)[O-])ccc2C1c1ccc(OCc2ccc(F)cc2)cc1.

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

The InChIKey is RGLZIMIDSPKEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O7/c32-21-9-5-19(6-10-21)17-39-22-11-7-20(8-12-22)30-24-14-13-23(15-28(24)42-31(34)25(30)16-33)41-29(36)18-40-27-4-2-1-3-26(27)35(37)38/h1-15,30H,17-18,34H2.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 567.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19126235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).