[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

C35H26Cl2N2O5 — CID 19129789

About [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19129789) has the molecular formula C35H26Cl2N2O5 and a molecular weight of 625.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129789
• Molecular Formula: C35H26Cl2N2O5
• Molecular Weight: 625.51 g/mol
• Exact Mass: 624.12
• IUPAC Name: [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: Cc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(C)c2cc1C
• InChI: InChI=1S/C35H26Cl2N2O5/c1-18-11-27-20(3)33(43-30(27)12-19(18)2)35(40)42-25-9-10-26-31(15-25)44-34(39)28(16-38)32(26)21-5-4-6-24(13-21)41-17-22-7-8-23(36)14-29(22)37/h4-15,32H,17,39H2,1-3H3
• InChIKey: ZTLGNIMAKANFLJ-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.51
LogP ≤ 5	8.68
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] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (CID 19129789) is [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-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] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is Cc1cc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3cccc(OCc4ccc(Cl)cc4Cl)c3)c(C)c2cc1C.

What is the InChIKey of [2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is ZTLGNIMAKANFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2N2O5/c1-18-11-27-20(3)33(43-30(27)12-19(18)2)35(40)42-25-9-10-26-31(15-25)44-34(39)28(16-38)32(26)21-5-4-6-24(13-21)41-17-22-7-8-23(36)14-29(22)37/h4-15,32H,17,39H2,1-3H3.

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

[2-amino-3-cyano-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 625.51 g/mol, XLogP of 8.68, 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] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).