2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

C29H32N2O3 — CID 16998009

IUPAC2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccc(OCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O3/c1-5-9-23-14-15-26(28(19-23)32-4)33-17-8-16-31-25-11-7-6-10-24(25)30-29(31)20-34-27-18-21(2)12-13-22(27)3/h5-7,10-15,18-19H,1,8-9,16-17,20H2,2-4H3
InChIKeyFAQNSOZNHIKADX-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.44
Rot. Bonds11

About 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 16998009) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
PubChem CID16998009
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccc(OCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O3/c1-5-9-23-14-15-26(28(19-23)32-4)33-17-8-16-31-25-11-7-6-10-24(25)30-29(31)20-34-27-18-21(2)12-13-22(27)3/h5-7,10-15,18-19H,1,8-9,16-17,20H2,2-4H3
InChIKeyFAQNSOZNHIKADX-UHFFFAOYSA-N
XLogP6.44
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.44
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-(2,5-dimethylphenoxy)-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978712
1-[3-(2,5-dimethylphenoxy)propyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998119
2-(2,4-dimethylphenyl)-1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazole
CID 16987566
2-(4-methoxyphenyl)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 17001340
N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]acetamide
CID 17005961
2-[(2-methoxyphenoxy)methyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 16997505
2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885599
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16998007
2-methoxy-N-[3-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
CID 16981333
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16998028
N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]-N-methylacetamide
CID 18885701
2-methoxy-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974644

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (CID 16998009) is 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccc(OCCCn2c(COc3cc(C)ccc3C)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
The InChIKey is FAQNSOZNHIKADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-5-9-23-14-15-26(28(19-23)32-4)33-17-8-16-31-25-11-7-6-10-24(25)30-29(31)20-34-27-18-21(2)12-13-22(27)3/h5-7,10-15,18-19H,1,8-9,16-17,20H2,2-4H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?
2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 456.59 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)methyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16998009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).