[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol

C23H18ClN3O2 — CID 157481169

IUPAC[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol
SMILES[C-]#[N+]c1ccc(Cn2c(CO)nc3cc(Cl)c(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C23H18ClN3O2/c1-25-18-9-7-16(8-10-18)13-27-21-12-22(29-15-17-5-3-2-4-6-17)19(24)11-20(21)26-23(27)14-28/h2-12,28H,13-15H2
InChIKeyIXYRMFDWXLJHGH-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.36
Rot. Bonds6

About [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol

[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol (PubChem CID 157481169) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol
PubChem CID157481169
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol
SMILES[C-]#[N+]c1ccc(Cn2c(CO)nc3cc(Cl)c(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C23H18ClN3O2/c1-25-18-9-7-16(8-10-18)13-27-21-12-22(29-15-17-5-3-2-4-6-17)19(24)11-20(21)26-23(27)14-28/h2-12,28H,13-15H2
InChIKeyIXYRMFDWXLJHGH-UHFFFAOYSA-N
XLogP5.36
TPSA51.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]methanol
CID 142454056
(1-benzyl-6-chlorobenzimidazol-2-yl)methanol
CID 46311001
(4-chloro-3-phenylmethoxyphenyl)methanol
CID 66724752
1-benzyl-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997302
(2,4-dichloro-5-phenylmethoxyphenyl)methanol
CID 57425039
1-[(3,4-dichlorophenyl)methyl]-2-[(2,5-dimethylphenoxy)methyl]benzimidazole
CID 18878159
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
(3-chloro-4-fluoro-5-phenylmethoxyphenyl)methanol
CID 164895501
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
1-benzyl-2-(phenoxymethyl)benzimidazole
CID 712249
1,2-dibenzyl-6-chlorobenzimidazole
CID 46311010

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol?
The IUPAC name of [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol (CID 157481169) is [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol.
What is the SMILES notation for [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol?
The canonical SMILES for [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol is [C-]#[N+]c1ccc(Cn2c(CO)nc3cc(Cl)c(OCc4ccccc4)cc32)cc1.
What is the InChIKey of [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol?
The InChIKey is IXYRMFDWXLJHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-25-18-9-7-16(8-10-18)13-27-21-12-22(29-15-17-5-3-2-4-6-17)19(24)11-20(21)26-23(27)14-28/h2-12,28H,13-15H2.
What are the key properties of [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol?
[5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol has a molecular weight of 403.87 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(4-isocyanophenyl)methyl]-6-phenylmethoxybenzimidazol-2-yl]methanol is sourced from PubChem (CID 157481169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).