2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole

C27H28N2O2 — CID 16987566

IUPAC2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
SMILESC=CCc1ccc(OCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O2/c1-5-8-21-12-14-25(26(18-21)30-4)31-16-15-29-24-10-7-6-9-23(24)28-27(29)22-13-11-19(2)17-20(22)3/h5-7,9-14,17-18H,1,8,15-16H2,2-4H3
InChIKeyXOCRMXIUMAEMPA-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.14
Rot. Bonds8

About 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole

2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole (PubChem CID 16987566) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
PubChem CID16987566
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
SMILESC=CCc1ccc(OCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O2/c1-5-8-21-12-14-25(26(18-21)30-4)31-16-15-29-24-10-7-6-9-23(24)28-27(29)22-13-11-19(2)17-20(22)3/h5-7,9-14,17-18H,1,8,15-16H2,2-4H3
InChIKeyXOCRMXIUMAEMPA-UHFFFAOYSA-N
XLogP6.14
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 16987782
2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001340
2-(2,4-dimethylphenyl)-1-[2-(2-ethoxyphenoxy)ethyl]benzimidazole
CID 16987564
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 16998009
2-(furan-2-yl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17000212
2-(2,4-dimethylphenyl)-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 16987578
2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16987621
2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17001231
2-cyclohexyl-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16996609
N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2,4-dimethylbenzamide
CID 16967862
N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17006832
1-(2,4-dimethylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17002910

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole (CID 16987566) is 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole is C=CCc1ccc(OCCn2c(-c3ccc(C)cc3C)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole?
The InChIKey is XOCRMXIUMAEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-5-8-21-12-14-25(26(18-21)30-4)31-16-15-29-24-10-7-6-9-23(24)28-27(29)22-13-11-19(2)17-20(22)3/h5-7,9-14,17-18H,1,8,15-16H2,2-4H3.
What are the key properties of 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole?
2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole has a molecular weight of 412.53 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 16987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).