N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C31H25Cl2N3O7 — CID 3539212

About N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 3539212) has the molecular formula C31H25Cl2N3O7 and a molecular weight of 622.46 g/mol. Its IUPAC name is N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• PubChem CID: 3539212
• Molecular Formula: C31H25Cl2N3O7
• Molecular Weight: 622.46 g/mol
• Exact Mass: 621.11
• IUPAC Name: N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C31H25Cl2N3O7/c1-16-24(13-36-15-34-26(32)27(36)33)41-31(42-25(16)18-7-5-17(14-37)6-8-18)20-3-2-4-21(11-20)35-28(38)19-9-10-22-23(12-19)30(40)43-29(22)39/h2-12,15-16,24-25,31,37H,13-14H2,1H3,(H,35,38)
• InChIKey: VOQJSXNFLWMOSC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The IUPAC name of N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 3539212) is N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

What is the SMILES notation for N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The canonical SMILES for N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is CC1C(Cn2cnc(Cl)c2Cl)OC(c2cccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

The InChIKey is VOQJSXNFLWMOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N3O7/c1-16-24(13-36-15-34-26(32)27(36)33)41-31(42-25(16)18-7-5-17(14-37)6-8-18)20-3-2-4-21(11-20)35-28(38)19-9-10-22-23(12-19)30(40)43-29(22)39/h2-12,15-16,24-25,31,37H,13-14H2,1H3,(H,35,38).

What are the key properties of N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?

N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 622.46 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 3539212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).