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

C29H32N2O2 — CID 16999516

IUPAC1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O2/c1-3-11-24-16-18-27(28(22-24)32-2)33-21-10-9-20-31-26-15-8-7-14-25(26)30-29(31)19-17-23-12-5-4-6-13-23/h3-8,11-16,18,22H,9-10,17,19-21H2,1-2H3/b11-3+
InChIKeyYKZFPHSCKMWMPV-QDEBKDIKSA-N
MW440.59 g/mol
LogP6.72
Rot. Bonds11

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

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole (PubChem CID 16999516) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
PubChem CID16999516
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C29H32N2O2/c1-3-11-24-16-18-27(28(22-24)32-2)33-21-10-9-20-31-26-15-8-7-14-25(26)30-29(31)19-17-23-12-5-4-6-13-23/h3-8,11-16,18,22H,9-10,17,19-21H2,1-2H3/b11-3+
InChIKeyYKZFPHSCKMWMPV-QDEBKDIKSA-N
XLogP6.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.72
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

1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987459
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993433
2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
CID 16995848
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(naphthalen-2-yloxymethyl)benzimidazole
CID 16999294
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987925
2-methoxy-N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17006614
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974492
3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976902
N-[3-[1-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]formamide
CID 2988717
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992299
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966450

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole?
The IUPAC name of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole (CID 16999516) is 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole.
What is the SMILES notation for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole?
The canonical SMILES for 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole is C/C=C/c1ccc(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole?
The InChIKey is YKZFPHSCKMWMPV-QDEBKDIKSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-3-11-24-16-18-27(28(22-24)32-2)33-21-10-9-20-31-26-15-8-7-14-25(26)30-29(31)19-17-23-12-5-4-6-13-23/h3-8,11-16,18,22H,9-10,17,19-21H2,1-2H3/b11-3+.
What are the key properties of 1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole?
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole has a molecular weight of 440.59 g/mol, XLogP of 6.72, 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-(2-phenylethyl)benzimidazole is sourced from PubChem (CID 16999516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).