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

C32H25FN2O5 — CID 19127179

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate (PubChem CID 19127179) has the molecular formula C32H25FN2O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate
• PubChem CID: 19127179
• Molecular Formula: C32H25FN2O5
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.17
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C32H25FN2O5/c1-19-7-3-5-9-23(19)32(36)39-22-12-13-24-28(16-22)40-31(35)25(17-34)30(24)20-11-14-27(29(15-20)37-2)38-18-21-8-4-6-10-26(21)33/h3-16,30H,18,35H2,1-2H3
• InChIKey: GGSWVZQPTOGLAL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate (CID 19127179) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4C)ccc32)ccc1OCc1ccccc1F.

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

The InChIKey is GGSWVZQPTOGLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5/c1-19-7-3-5-9-23(19)32(36)39-22-12-13-24-28(16-22)40-31(35)25(17-34)30(24)20-11-14-27(29(15-20)37-2)38-18-21-8-4-6-10-26(21)33/h3-16,30H,18,35H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate has a molecular weight of 536.56 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate is sourced from PubChem (CID 19127179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).