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

C33H21BrCl2N2O5 — CID 19129802

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129802) has the molecular formula C33H21BrCl2N2O5 and a molecular weight of 676.35 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129802
• Molecular Formula: C33H21BrCl2N2O5
• Molecular Weight: 676.35 g/mol
• Exact Mass: 674.00
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate
• SMILES: Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)oc2cc(Br)ccc12
• InChI: InChI=1S/C33H21BrCl2N2O5/c1-17-24-9-6-20(34)12-28(24)42-31(17)33(39)41-23-8-10-25-29(14-23)43-32(38)26(15-37)30(25)18-3-2-4-22(11-18)40-16-19-5-7-21(35)13-27(19)36/h2-14,30H,16,38H2,1H3
• InChIKey: IIONXVVNVMFPOG-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.35
LogP ≤ 5	8.83
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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 19129802) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2cccc(OCc3ccc(Cl)cc3Cl)c2)oc2cc(Br)ccc12.

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

The InChIKey is IIONXVVNVMFPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrCl2N2O5/c1-17-24-9-6-20(34)12-28(24)42-31(17)33(39)41-23-8-10-25-29(14-23)43-32(38)26(15-37)30(25)18-3-2-4-22(11-18)40-16-19-5-7-21(35)13-27(19)36/h2-14,30H,16,38H2,1H3.

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 676.35 g/mol, XLogP of 8.83, 6 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-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 6-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).