2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide

C33H21ClIN3O4 — CID 142491710

About 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide

2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (PubChem CID 142491710) has the molecular formula C33H21ClIN3O4 and a molecular weight of 685.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
• PubChem CID: 142491710
• Molecular Formula: C33H21ClIN3O4
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.03
• IUPAC Name: 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide
• SMILES: Cc1cc(-c2ccc(C3C(C#N)=C(NC(=O)Cc4cccc(Cl)c4)Oc4c3c(=O)oc3ccccc43)cc2)cnc1I
• InChI: InChI=1S/C33H21ClIN3O4/c1-18-13-22(17-37-31(18)35)20-9-11-21(12-10-20)28-25(16-36)32(38-27(39)15-19-5-4-6-23(34)14-19)42-30-24-7-2-3-8-26(24)41-33(40)29(28)30/h2-14,17,28H,15H2,1H3,(H,38,39)
• InChIKey: MCCACWRNFXJYNZ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?

The IUPAC name of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide (CID 142491710) is 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide.

What is the SMILES notation for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?

The canonical SMILES for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is Cc1cc(-c2ccc(C3C(C#N)=C(NC(=O)Cc4cccc(Cl)c4)Oc4c3c(=O)oc3ccccc43)cc2)cnc1I.

What is the InChIKey of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?

The InChIKey is MCCACWRNFXJYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21ClIN3O4/c1-18-13-22(17-37-31(18)35)20-9-11-21(12-10-20)28-25(16-36)32(38-27(39)15-19-5-4-6-23(34)14-19)42-30-24-7-2-3-8-26(24)41-33(40)29(28)30/h2-14,17,28H,15H2,1H3,(H,38,39).

What are the key properties of 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide?

2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide has a molecular weight of 685.91 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[3-cyano-4-[4-(6-iodo-5-methyl-3-pyridinyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]acetamide is sourced from PubChem (CID 142491710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).