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

C30H25Cl2N3O5 — CID 6700851

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

2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6700851) has the molecular formula C30H25Cl2N3O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6700851
• Molecular Formula: C30H25Cl2N3O5
• Molecular Weight: 578.45 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H25Cl2N3O5/c31-26-27(32)34(17-33-26)15-22-13-25(20-9-7-19(16-36)8-10-20)40-30(39-22)21-11-5-18(6-12-21)14-35-28(37)23-3-1-2-4-24(23)29(35)38/h1-12,17,22,25,30,36H,13-16H2/t22-,25+,30+/m1/s1
• InChIKey: UIDJMTMUKKGDFL-ZOTUOOSYSA-N
• XLogP: 5.72
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	5.72
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-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 6700851) is 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc([C@H]2O[C@@H](Cn3cnc(Cl)c3Cl)C[C@@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is UIDJMTMUKKGDFL-ZOTUOOSYSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5/c31-26-27(32)34(17-33-26)15-22-13-25(20-9-7-19(16-36)8-10-20)40-30(39-22)21-11-5-18(6-12-21)14-35-28(37)23-3-1-2-4-24(23)29(35)38/h1-12,17,22,25,30,36H,13-16H2/t22-,25+,30+/m1/s1.

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

2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 578.45 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6700851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).