2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

C27H28N2O3 — CID 17001340

IUPAC2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O3/c1-4-8-20-11-16-25(26(19-20)31-3)32-18-7-17-29-24-10-6-5-9-23(24)28-27(29)21-12-14-22(30-2)15-13-21/h4-6,9-16,19H,1,7-8,17-18H2,2-3H3
InChIKeyYSZHZPKWVBGIFJ-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.92
Rot. Bonds10

About 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 17001340) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
PubChem CID17001340
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C27H28N2O3/c1-4-8-20-11-16-25(26(19-20)31-3)32-18-7-17-29-24-10-6-5-9-23(24)28-27(29)21-12-14-22(30-2)15-13-21/h4-6,9-16,19H,1,7-8,17-18H2,2-3H3
InChIKeyYSZHZPKWVBGIFJ-UHFFFAOYSA-N
XLogP5.92
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17001231
2-(furan-2-yl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 17000212
2-(4-methoxyphenyl)-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001338
2-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001455
1-[4-(2-methoxyphenoxy)butyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001362
2-(2,4-dichlorophenyl)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazole
CID 16987782
2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16987566
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 16998009
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961
2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972911
1-[3-(3,5-dimethylphenoxy)propyl]-2-(4-methoxyphenyl)benzimidazole
CID 17001345
1-[3-(2-methoxyphenoxy)propyl]-2-phenylbenzimidazole
CID 17000531

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (CID 17001340) is 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccc(OCCCn2c(-c3ccc(OC)cc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The InChIKey is YSZHZPKWVBGIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-8-20-11-16-25(26(19-20)31-3)32-18-7-17-29-24-10-6-5-9-23(24)28-27(29)21-12-14-22(30-2)15-13-21/h4-6,9-16,19H,1,7-8,17-18H2,2-3H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 428.53 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 17001340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).