[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C34H24ClFN2O6 — CID 19129889

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129889) has the molecular formula C34H24ClFN2O6 and a molecular weight of 611.03 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129889
• Molecular Formula: C34H24ClFN2O6
• Molecular Weight: 611.03 g/mol
• Exact Mass: 610.13
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Cl)cc5c4C)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C34H24ClFN2O6/c1-18-24-14-21(35)8-12-27(24)43-32(18)34(39)42-22-9-10-23-29(15-22)44-33(38)25(16-37)31(23)19-7-11-28(30(13-19)40-2)41-17-20-5-3-4-6-26(20)36/h3-15,31H,17,38H2,1-2H3
• InChIKey: JRSDQZXLZYNTIW-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.03
LogP ≤ 5	7.56
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-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 19129889) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5ccc(Cl)cc5c4C)ccc32)ccc1OCc1ccccc1F.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is JRSDQZXLZYNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClFN2O6/c1-18-24-14-21(35)8-12-27(24)43-32(18)34(39)42-22-9-10-23-29(15-22)44-33(38)25(16-37)31(23)19-7-11-28(30(13-19)40-2)41-17-20-5-3-4-6-26(20)36/h3-15,31H,17,38H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 611.03 g/mol, XLogP of 7.56, 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-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).