3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one

C25H20ClIN4O2 — CID 23646749

IUPAC3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C25H20ClIN4O2/c1-29-15-28-14-23(29)25(33,16-6-9-19(27)10-7-16)17-8-11-21-22(12-17)31(24(32)30(21)2)20-5-3-4-18(26)13-20/h3-15,33H,1-2H3
InChIKeyNJYJMHAGSUDRMG-UHFFFAOYSA-N
MW570.82 g/mol
LogP4.60
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one

3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one (PubChem CID 23646749) has the molecular formula C25H20ClIN4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
PubChem CID23646749
Molecular FormulaC25H20ClIN4O2
Molecular Weight570.82 g/mol
Exact Mass570.03
IUPAC Name3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C25H20ClIN4O2/c1-29-15-28-14-23(29)25(33,16-6-9-19(27)10-7-16)17-8-11-21-22(12-17)31(24(32)30(21)2)20-5-3-4-18(26)13-20/h3-15,33H,1-2H3
InChIKeyNJYJMHAGSUDRMG-UHFFFAOYSA-N
XLogP4.60
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The IUPAC name of 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one (CID 23646749) is 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one is Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The InChIKey is NJYJMHAGSUDRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClIN4O2/c1-29-15-28-14-23(29)25(33,16-6-9-19(27)10-7-16)17-8-11-21-22(12-17)31(24(32)30(21)2)20-5-3-4-18(26)13-20/h3-15,33H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one has a molecular weight of 570.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 23646749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).