[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate

C35H26ClFN2O6 — CID 19129892

About [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129892) has the molecular formula C35H26ClFN2O6 and a molecular weight of 625.05 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-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-3,6-dimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129892
• Molecular Formula: C35H26ClFN2O6
• Molecular Weight: 625.05 g/mol
• Exact Mass: 624.15
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(Cl)cc5c4C)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C35H26ClFN2O6/c1-18-12-29-24(15-26(18)36)19(2)33(44-29)35(40)43-22-9-10-23-30(14-22)45-34(39)25(16-38)32(23)20-8-11-28(31(13-20)41-3)42-17-21-6-4-5-7-27(21)37/h4-15,32H,17,39H2,1-3H3
• InChIKey: QOYLJXWWMJQTEH-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.05
LogP ≤ 5	7.87
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-3,6-dimethyl-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-3,6-dimethyl-1-benzofuran-2-carboxylate (CID 19129892) is [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-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-3,6-dimethyl-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-3,6-dimethyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(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-3,6-dimethyl-1-benzofuran-2-carboxylate?

The InChIKey is QOYLJXWWMJQTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClFN2O6/c1-18-12-29-24(15-26(18)36)19(2)33(44-29)35(40)43-22-9-10-23-30(14-22)45-34(39)25(16-38)32(23)20-8-11-28(31(13-20)41-3)42-17-21-6-4-5-7-27(21)37/h4-15,32H,17,39H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 5-chloro-3,6-dimethyl-1-benzofuran-2-carboxylate has a molecular weight of 625.05 g/mol, XLogP of 7.87, 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-3,6-dimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).