1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea

C18H17Cl3N4O4 — CID 40879539

About 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea

1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea (PubChem CID 40879539) has the molecular formula C18H17Cl3N4O4 and a molecular weight of 459.72 g/mol. Its IUPAC name is 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea
• PubChem CID: 40879539
• Molecular Formula: C18H17Cl3N4O4
• Molecular Weight: 459.72 g/mol
• Exact Mass: 458.03
• IUPAC Name: 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea
• SMILES: CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1O
• InChI: InChI=1S/C18H17Cl3N4O4/c1-18(2)15(23(17(27)25(18)29)12-5-3-4-10(19)8-12)24(28)16(26)22-11-6-7-13(20)14(21)9-11/h3-9,15,28-29H,1-2H3,(H,22,26)/t15-/m1/s1
• InChIKey: DMQIYYIHXJKZCP-OAHLLOKOSA-N
• XLogP: 5.31
• TPSA: 96.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.72
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea?

The IUPAC name of 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea (CID 40879539) is 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea.

What is the SMILES notation for 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea?

The canonical SMILES for 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea is CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1O.

What is the InChIKey of 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea?

The InChIKey is DMQIYYIHXJKZCP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17Cl3N4O4/c1-18(2)15(23(17(27)25(18)29)12-5-3-4-10(19)8-12)24(28)16(26)22-11-6-7-13(20)14(21)9-11/h3-9,15,28-29H,1-2H3,(H,22,26)/t15-/m1/s1.

What are the key properties of 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea?

1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea has a molecular weight of 459.72 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3-(3-chlorophenyl)-1-hydroxy-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3,4-dichlorophenyl)-1-hydroxyurea is sourced from PubChem (CID 40879539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).