1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole

C34H34N2O2 — CID 16987459

IUPAC1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C34H34N2O2/c1-3-11-26-18-21-32(33(24-26)37-2)38-23-10-9-22-36-31-15-8-7-14-30(31)35-34(36)25-27-16-19-29(20-17-27)28-12-5-4-6-13-28/h3-8,11-21,24H,9-10,22-23,25H2,1-2H3/b11-3+
InChIKeyMXOWPYBEKKTZBE-QDEBKDIKSA-N
MW502.66 g/mol
LogP8.19
Rot. Bonds11

About 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole (PubChem CID 16987459) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
PubChem CID16987459
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C34H34N2O2/c1-3-11-26-18-21-32(33(24-26)37-2)38-23-10-9-22-36-31-15-8-7-14-30(31)35-34(36)25-27-16-19-29(20-17-27)28-12-5-4-6-13-28/h3-8,11-21,24H,9-10,22-23,25H2,1-2H3/b11-3+
InChIKeyMXOWPYBEKKTZBE-QDEBKDIKSA-N
XLogP8.19
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16995848
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999294
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
2-methoxy-N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006614
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993433
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987925
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974492
4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
CID 50744797
2-(2,4-dimethylphenyl)-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16987621
3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991165
2-(furan-2-yl)-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 17000188

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole (CID 16987459) is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole.
What is the SMILES notation for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The canonical SMILES for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole is C/C=C/c1ccc(OCCCCn2c(Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
The InChIKey is MXOWPYBEKKTZBE-QDEBKDIKSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-3-11-26-18-21-32(33(24-26)37-2)38-23-10-9-22-36-31-15-8-7-14-30(31)35-34(36)25-27-16-19-29(20-17-27)28-12-5-4-6-13-28/h3-8,11-21,24H,9-10,22-23,25H2,1-2H3/b11-3+.
What are the key properties of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole?
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole has a molecular weight of 502.66 g/mol, XLogP of 8.19, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole is sourced from PubChem (CID 16987459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).