[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate

C18H17ClN2O2 — CID 10268363

IUPAC[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)17(22)23-15-9-8-11(10-12(15)19)16-20-13-6-4-5-7-14(13)21-16/h4-10H,1-3H3,(H,20,21)
InChIKeyOBLWHDZHGHGJTH-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.83
Rot. Bonds2

About [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate

[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate (PubChem CID 10268363) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
PubChem CID10268363
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)17(22)23-15-9-8-11(10-12(15)19)16-20-13-6-4-5-7-14(13)21-16/h4-10H,1-3H3,(H,20,21)
InChIKeyOBLWHDZHGHGJTH-UHFFFAOYSA-N
XLogP4.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2-dimethylpropanamide
CID 17100751
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
CID 168553650
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
CID 101498547
2-[3-chloro-4-(3-chloro-4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68839327
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 2980690
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2,2,2-trifluoroacetamide
CID 17334874
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-2-methylpropanamide;hydrochloride
CID 146052786
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3,4,5-trimethoxybenzamide
CID 2033052

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate (CID 10268363) is [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(-c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate?
The InChIKey is OBLWHDZHGHGJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-18(2,3)17(22)23-15-9-8-11(10-12(15)19)16-20-13-6-4-5-7-14(13)21-16/h4-10H,1-3H3,(H,20,21).
What are the key properties of [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate?
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate has a molecular weight of 328.80 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).