4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one

C26H31N3O3 — CID 17002328

IUPAC4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
SMILESC/C=C/c1ccc(OCCCCn2c(C3CC(=O)N(C)C3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C26H31N3O3/c1-4-9-19-12-13-23(24(16-19)31-3)32-15-8-7-14-29-22-11-6-5-10-21(22)27-26(29)20-17-25(30)28(2)18-20/h4-6,9-13,16,20H,7-8,14-15,17-18H2,1-3H3/b9-4+
InChIKeyNEYDBOYBZLIQSF-RUDMXATFSA-N
MW433.55 g/mol
LogP4.88
Rot. Bonds9

About 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one

4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one (PubChem CID 17002328) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
PubChem CID17002328
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
SMILESC/C=C/c1ccc(OCCCCn2c(C3CC(=O)N(C)C3)nc3ccccc32)c(OC)c1
InChIInChI=1S/C26H31N3O3/c1-4-9-19-12-13-23(24(16-19)31-3)32-15-8-7-14-29-22-11-6-5-10-21(22)27-26(29)20-17-25(30)28(2)18-20/h4-6,9-13,16,20H,7-8,14-15,17-18H2,1-3H3/b9-4+
InChIKeyNEYDBOYBZLIQSF-RUDMXATFSA-N
XLogP4.88
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005767
2-cyclopropyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazole
CID 16996695
1-(2-fluorophenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003448
1-(2,5-dimethylphenyl)-4-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003043
4-[1-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 74896175
4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002299
1-tert-butyl-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 6491143
(4R)-1-(3-chlorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813538
(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814113
1-(2,5-dimethoxyphenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003877
1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]-2-(2-phenylethyl)benzimidazole
CID 16999516
N-[[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]methyl]acetamide
CID 17005991

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one (CID 17002328) is 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one is C/C=C/c1ccc(OCCCCn2c(C3CC(=O)N(C)C3)nc3ccccc32)c(OC)c1.
What is the InChIKey of 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
The InChIKey is NEYDBOYBZLIQSF-RUDMXATFSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-4-9-19-12-13-23(24(16-19)31-3)32-15-8-7-14-29-22-11-6-5-10-21(22)27-26(29)20-17-25(30)28(2)18-20/h4-6,9-13,16,20H,7-8,14-15,17-18H2,1-3H3/b9-4+.
What are the key properties of 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one?
4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one has a molecular weight of 433.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 17002328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).