1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea

C33H24Cl3N5O2 — CID 23577728

About 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea

1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea (PubChem CID 23577728) has the molecular formula C33H24Cl3N5O2 and a molecular weight of 628.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea
• PubChem CID: 23577728
• Molecular Formula: C33H24Cl3N5O2
• Molecular Weight: 628.95 g/mol
• Exact Mass: 627.10
• IUPAC Name: 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea
• SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)cc(-c3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C33H24Cl3N5O2/c1-41-19-37-18-30(41)33(43,21-5-8-23(34)9-6-21)22-7-14-29-28(16-22)27(20-3-2-4-25(36)15-20)17-31(39-29)40-32(42)38-26-12-10-24(35)11-13-26/h2-19,43H,1H3,(H2,38,39,40,42)
• InChIKey: UHLUCQUXEOYIBH-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.95
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea (CID 23577728) is 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)cc(-c3cccc(Cl)c3)c2c1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea?

The InChIKey is UHLUCQUXEOYIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl3N5O2/c1-41-19-37-18-30(41)33(43,21-5-8-23(34)9-6-21)22-7-14-29-28(16-22)27(20-3-2-4-25(36)15-20)17-31(39-29)40-32(42)38-26-12-10-24(35)11-13-26/h2-19,43H,1H3,(H2,38,39,40,42).

What are the key properties of 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea?

1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea has a molecular weight of 628.95 g/mol, XLogP of 8.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea is sourced from PubChem (CID 23577728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).