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

C26H22ClIN4O2 — CID 23646757

IUPAC3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H22ClIN4O2/c1-30-16-29-14-24(30)26(34,18-6-9-21(28)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-20(27)12-17/h3-14,16,34H,15H2,1-2H3
InChIKeyBUOJHNHZKZHMFW-UHFFFAOYSA-N
MW584.85 g/mol
LogP4.66
Rot. Bonds5

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

3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one (PubChem CID 23646757) has the molecular formula C26H22ClIN4O2 and a molecular weight of 584.85 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
PubChem CID23646757
Molecular FormulaC26H22ClIN4O2
Molecular Weight584.85 g/mol
Exact Mass584.05
IUPAC Name3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one
SMILESCn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C
InChIInChI=1S/C26H22ClIN4O2/c1-30-16-29-14-24(30)26(34,18-6-9-21(28)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-20(27)12-17/h3-14,16,34H,15H2,1-2H3
InChIKeyBUOJHNHZKZHMFW-UHFFFAOYSA-N
XLogP4.66
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.85
LogP ≤ 54.66
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)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one (CID 23646757) is 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one is Cn1cncc1C(O)(c1ccc(I)cc1)c1ccc2c(c1)n(Cc1cccc(Cl)c1)c(=O)n2C.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
The InChIKey is BUOJHNHZKZHMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClIN4O2/c1-30-16-29-14-24(30)26(34,18-6-9-21(28)10-7-18)19-8-11-22-23(13-19)32(25(33)31(22)2)15-17-4-3-5-20(27)12-17/h3-14,16,34H,15H2,1-2H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one?
3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one has a molecular weight of 584.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-5-[hydroxy-(4-iodophenyl)-(3-methylimidazol-4-yl)methyl]-1-methylbenzimidazol-2-one is sourced from PubChem (CID 23646757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).