5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole

C18H16Cl2N2O2 — CID 50754078

IUPAC5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
SMILESC=CCc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-3-4-11-5-6-16(17(7-11)23-2)24-10-18-21-14-8-12(19)13(20)9-15(14)22-18/h3,5-9H,1,4,10H2,2H3,(H,21,22)
InChIKeyMDXNYTCPWWRKAI-UHFFFAOYSA-N
MW363.24 g/mol
LogP5.19
Rot. Bonds6

About 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole

5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole (PubChem CID 50754078) has the molecular formula C18H16Cl2N2O2 and a molecular weight of 363.24 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
PubChem CID50754078
Molecular FormulaC18H16Cl2N2O2
Molecular Weight363.24 g/mol
Exact Mass362.06
IUPAC Name5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
SMILESC=CCc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)c(OC)c1
InChIInChI=1S/C18H16Cl2N2O2/c1-3-4-11-5-6-16(17(7-11)23-2)24-10-18-21-14-8-12(19)13(20)9-15(14)22-18/h3,5-9H,1,4,10H2,2H3,(H,21,22)
InChIKeyMDXNYTCPWWRKAI-UHFFFAOYSA-N
XLogP5.19
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.24
LogP ≤ 55.19
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

6-bromo-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole
CID 50754077
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
5,6-dichloro-2-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole
CID 82005586
1-[3-(2-chloro-4-methylphenoxy)propoxy]-2-methoxy-4-prop-2-enylbenzene
CID 2282941
6-fluoro-2-[(2-methoxyphenoxy)methyl]-1H-benzimidazole
CID 71296316
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
potassium;hydride;2-methoxy-4-prop-2-enyl-1-propoxybenzene
CID 175484509
2-methoxy-1-prop-2-enoxy-4-prop-2-enylbenzene;2-methoxy-4-prop-2-enylphenol
CID 160676628
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
(2-methoxy-4-prop-2-enylphenoxy)phosphane
CID 155424724

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The IUPAC name of 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole (CID 50754078) is 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The canonical SMILES for 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole is C=CCc1ccc(OCc2nc3cc(Cl)c(Cl)cc3[nH]2)c(OC)c1.
What is the InChIKey of 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
The InChIKey is MDXNYTCPWWRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2/c1-3-4-11-5-6-16(17(7-11)23-2)24-10-18-21-14-8-12(19)13(20)9-15(14)22-18/h3,5-9H,1,4,10H2,2H3,(H,21,22).
What are the key properties of 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole?
5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole has a molecular weight of 363.24 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1H-benzimidazole is sourced from PubChem (CID 50754078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).