[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

C34H23BrCl2N2O6 — CID 19129946

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129946) has the molecular formula C34H23BrCl2N2O6 and a molecular weight of 706.38 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129946
• Molecular Formula: C34H23BrCl2N2O6
• Molecular Weight: 706.38 g/mol
• Exact Mass: 704.01
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(Br)ccc5c4C)ccc32)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C34H23BrCl2N2O6/c1-17-23-8-5-20(35)12-28(23)44-32(17)34(40)43-22-7-9-24-29(14-22)45-33(39)25(15-38)31(24)18-4-10-27(30(11-18)41-2)42-16-19-3-6-21(36)13-26(19)37/h3-14,31H,16,39H2,1-2H3
• InChIKey: VBTXIQKIAWJFDN-UHFFFAOYSA-N
• XLogP: 8.84
• 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	706.38
LogP ≤ 5	8.84
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19129946) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(Br)ccc5c4C)ccc32)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is VBTXIQKIAWJFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BrCl2N2O6/c1-17-23-8-5-20(35)12-28(23)44-32(17)34(40)43-22-7-9-24-29(14-22)45-33(39)25(15-38)31(24)18-4-10-27(30(11-18)41-2)42-16-19-3-6-21(36)13-26(19)37/h3-14,31H,16,39H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 706.38 g/mol, XLogP of 8.84, 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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).