6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole

C18H17BrN2O2 — CID 50754077

IUPAC6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
SMILESC=CCc1ccc(OCc2nc3ccc(Br)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H17BrN2O2/c1-3-4-12-5-8-16(17(9-12)22-2)23-11-18-20-14-7-6-13(19)10-15(14)21-18/h3,5-10H,1,4,11H2,2H3,(H,20,21)
InChIKeyCPDKDUZUCLOVQI-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.64
Rot. Bonds6

About 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole

6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole (PubChem CID 50754077) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
PubChem CID50754077
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
SMILESC=CCc1ccc(OCc2nc3ccc(Br)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H17BrN2O2/c1-3-4-12-5-8-16(17(9-12)22-2)23-11-18-20-14-7-6-13(19)10-15(14)21-18/h3,5-10H,1,4,11H2,2H3,(H,20,21)
InChIKeyCPDKDUZUCLOVQI-UHFFFAOYSA-N
XLogP4.64
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
CID 50754078
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
1-[4-(2-bromophenoxy)butoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2899492
6-bromo-2-(propan-2-yloxymethyl)-1H-benzimidazole
CID 112603042
3-[(4-bromophenyl)methoxy]-4-[(6-methyl-1H-benzimidazol-2-yl)methoxy]benzoic acid
CID 59874782
2-(2-methoxy-4-prop-2-enylphenoxy)ethyl-bis(prop-2-enyl)azanium
CID 7442982
6-fluoro-2-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]methyl]-1H-benzimidazole
CID 46264639
1-bromo-2-methoxy-4-prop-2-enylbenzene
CID 70188146
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole (CID 50754077) is 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole is C=CCc1ccc(OCc2nc3ccc(Br)cc3[nH]2)c(OC)c1.
What is the InChIKey of 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The InChIKey is CPDKDUZUCLOVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-3-4-12-5-8-16(17(9-12)22-2)23-11-18-20-14-7-6-13(19)10-15(14)21-18/h3,5-10H,1,4,11H2,2H3,(H,20,21).
What are the key properties of 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole has a molecular weight of 373.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole is sourced from PubChem (CID 50754077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).