2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole

C17H13ClN2O — CID 16997288

IUPAC2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(COc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C17H13ClN2O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)12-21-16-10-6-3-7-13(16)18/h1,3-10H,11-12H2
InChIKeyMGZVZPSMBPQTMF-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole

2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole (PubChem CID 16997288) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole
PubChem CID16997288
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(COc2ccccc2Cl)nc2ccccc21
InChIInChI=1S/C17H13ClN2O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)12-21-16-10-6-3-7-13(16)18/h1,3-10H,11-12H2
InChIKeyMGZVZPSMBPQTMF-UHFFFAOYSA-N
XLogP3.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997302
2-(phenoxymethyl)-1-prop-2-ynylbenzimidazole
CID 2992200
2-[(2-chlorophenoxy)methyl]-1-nonylbenzimidazole
CID 16997296
1-[(4-tert-butylphenyl)methyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997320
2-[2-[(2-chlorophenoxy)methyl]benzimidazol-1-yl]-N-propan-2-ylacetamide
CID 17031857
2-[(2-chlorophenoxy)methyl]-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 16997380
2-[2-[(2-chlorophenoxy)methyl]benzimidazol-1-yl]-N-propylacetamide
CID 17031853
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
2-[2-[(2-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(2-methylpropyl)acetamide
CID 17031855
2-[(2-methoxy-4-prop-1-enylphenoxy)methyl]-1-prop-2-ynylbenzimidazole
CID 2988325
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-[(2-chlorophenoxy)methyl]benzimidazole
CID 16997345
2-[2-[(2-chlorophenoxy)methyl]benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17031896

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole (CID 16997288) is 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole is C#CCn1c(COc2ccccc2Cl)nc2ccccc21.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The InChIKey is MGZVZPSMBPQTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)12-21-16-10-6-3-7-13(16)18/h1,3-10H,11-12H2.
What are the key properties of 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole?
2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole has a molecular weight of 296.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-1-prop-2-ynylbenzimidazole is sourced from PubChem (CID 16997288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).