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

C28H29ClN2O2 — CID 16995848

IUPAC2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C28H29ClN2O2/c1-3-8-21-13-16-26(27(19-21)32-2)33-18-7-6-17-31-25-10-5-4-9-24(25)30-28(31)20-22-11-14-23(29)15-12-22/h3-5,8-16,19H,6-7,17-18,20H2,1-2H3/b8-3+
InChIKeyXPNSXZOJYICXOD-FPYGCLRLSA-N
MW461.01 g/mol
LogP7.18
Rot. Bonds10

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

2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole (PubChem CID 16995848) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
PubChem CID16995848
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole
SMILESC/C=C/c1ccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C28H29ClN2O2/c1-3-8-21-13-16-26(27(19-21)32-2)33-18-7-6-17-31-25-10-5-4-9-24(25)30-28(31)20-22-11-14-23(29)15-12-22/h3-5,8-16,19H,6-7,17-18,20H2,1-2H3/b8-3+
InChIKeyXPNSXZOJYICXOD-FPYGCLRLSA-N
XLogP7.18
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 57.18
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
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
4-chloro-N-[3-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]propyl]benzamide
CID 16984635
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-(4-chlorophenoxy)-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16978846
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]acetamide
CID 16987925
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966450
N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974492
N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993433
4-[[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]methyl]morpholine
CID 50744797

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole (CID 16995848) is 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole is C/C=C/c1ccc(OCCCCn2c(Cc3ccc(Cl)cc3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
The InChIKey is XPNSXZOJYICXOD-FPYGCLRLSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c1-3-8-21-13-16-26(27(19-21)32-2)33-18-7-6-17-31-25-10-5-4-9-24(25)30-28(31)20-22-11-14-23(29)15-12-22/h3-5,8-16,19H,6-7,17-18,20H2,1-2H3/b8-3+.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole?
2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole has a molecular weight of 461.01 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazole is sourced from PubChem (CID 16995848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).