N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide

C35H38Cl2N4O6 — CID 3952198

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

N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (PubChem CID 3952198) has the molecular formula C35H38Cl2N4O6 and a molecular weight of 681.62 g/mol. Its IUPAC name is N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• PubChem CID: 3952198
• Molecular Formula: C35H38Cl2N4O6
• Molecular Weight: 681.62 g/mol
• Exact Mass: 680.22
• IUPAC Name: N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide
• SMILES: O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1)NO
• InChI: InChI=1S/C35H38Cl2N4O6/c36-33-34(37)41(22-39-33)20-28-18-30(25-12-10-23(21-42)11-13-25)47-35(46-28)26-16-14-24(15-17-26)29-7-5-4-6-27(29)19-38-31(43)8-2-1-3-9-32(44)40-45/h4-7,10-17,22,28,30,35,42,45H,1-3,8-9,18-21H2,(H,38,43)(H,40,44)
• InChIKey: HXVJEOZRXUWKHO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 134.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide (CID 3952198) is N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide.

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

The canonical SMILES for N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)NCc1ccccc1-c1ccc(C2OC(Cn3cnc(Cl)c3Cl)CC(c3ccc(CO)cc3)O2)cc1)NO.

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

The InChIKey is HXVJEOZRXUWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N4O6/c36-33-34(37)41(22-39-33)20-28-18-30(25-12-10-23(21-42)11-13-25)47-35(46-28)26-16-14-24(15-17-26)29-7-5-4-6-27(29)19-38-31(43)8-2-1-3-9-32(44)40-45/h4-7,10-17,22,28,30,35,42,45H,1-3,8-9,18-21H2,(H,38,43)(H,40,44).

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

N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 681.62 g/mol, XLogP of 6.67, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 3952198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).