2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C30H25Cl2N3O5 — CID 4134574

About 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4134574) has the molecular formula C30H25Cl2N3O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4134574
• Molecular Formula: C30H25Cl2N3O5
• Molecular Weight: 578.45 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C30H25Cl2N3O5/c1-17-24(14-34-16-33-26(31)27(34)32)39-30(40-25(17)19-8-6-18(15-36)7-9-19)20-10-12-21(13-11-20)35-28(37)22-4-2-3-5-23(22)29(35)38/h2-13,16-17,24-25,30,36H,14-15H2,1H3
• InChIKey: BTUTYLJRKZFUAC-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4134574) is 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is CC1C(Cn2cnc(Cl)c2Cl)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is BTUTYLJRKZFUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5/c1-17-24(14-34-16-33-26(31)27(34)32)39-30(40-25(17)19-8-6-18(15-36)7-9-19)20-10-12-21(13-11-20)35-28(37)22-4-2-3-5-23(22)29(35)38/h2-13,16-17,24-25,30,36H,14-15H2,1H3.

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

2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 578.45 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4134574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).