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

C36H29ClN2O6 — CID 19129867

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 19129867) has the molecular formula C36H29ClN2O6 and a molecular weight of 621.09 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 19129867
• Molecular Formula: C36H29ClN2O6
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.17
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(C)c2c1
• InChI: InChI=1S/C36H29ClN2O6/c1-4-21-7-13-29-27(15-21)20(2)34(44-29)36(40)43-25-11-12-26-31(17-25)45-35(39)28(18-38)33(26)23-8-14-30(32(16-23)41-3)42-19-22-5-9-24(37)10-6-22/h5-17,33H,4,19,39H2,1-3H3
• InChIKey: IDGGNKWCGCLYTM-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	7.98
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-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate (CID 19129867) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is CCc1ccc2oc(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)C4c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)c(C)c2c1.

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

The InChIKey is IDGGNKWCGCLYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29ClN2O6/c1-4-21-7-13-29-27(15-21)20(2)34(44-29)36(40)43-25-11-12-26-31(17-25)45-35(39)28(18-38)33(26)23-8-14-30(32(16-23)41-3)42-19-22-5-9-24(37)10-6-22/h5-17,33H,4,19,39H2,1-3H3.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 621.09 g/mol, XLogP of 7.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19129867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).