[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate

C32H25FN2O6 — CID 19127261

About [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate (PubChem CID 19127261) has the molecular formula C32H25FN2O6 and a molecular weight of 552.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
• PubChem CID: 19127261
• Molecular Formula: C32H25FN2O6
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.17
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1
• InChI: InChI=1S/C32H25FN2O6/c1-37-23-10-5-20(6-11-23)32(36)40-24-12-13-25-28(16-24)41-31(35)26(17-34)30(25)21-7-14-27(29(15-21)38-2)39-18-19-3-8-22(33)9-4-19/h3-16,30H,18,35H2,1-2H3
• InChIKey: JCSRUECZPDBPHD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate (CID 19127261) is [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(F)cc3)c(OC)c2)cc1.

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

The InChIKey is JCSRUECZPDBPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O6/c1-37-23-10-5-20(6-11-23)32(36)40-24-12-13-25-28(16-24)41-31(35)26(17-34)30(25)21-7-14-27(29(15-21)38-2)39-18-19-3-8-22(33)9-4-19/h3-16,30H,18,35H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate has a molecular weight of 552.56 g/mol, XLogP of 5.86, 8 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-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 19127261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).