1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O3 — CID 4753786

IUPAC1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1
InChIInChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)32-20-22(19-28(32)33)29-30-24-9-4-5-10-25(24)31(29)17-8-18-35-27-12-7-6-11-26(27)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3
InChIKeyYFGKLYIMDJFUOP-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.60
Rot. Bonds9

About 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 4753786) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID4753786
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1
InChIInChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)32-20-22(19-28(32)33)29-30-24-9-4-5-10-25(24)31(29)17-8-18-35-27-12-7-6-11-26(27)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3
InChIKeyYFGKLYIMDJFUOP-UHFFFAOYSA-N
XLogP5.60
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 4753786) is 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is CCc1ccc(N2CC(c3nc4ccccc4n3CCCOc3ccccc3OC)CC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is YFGKLYIMDJFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-21-13-15-23(16-14-21)32-20-22(19-28(32)33)29-30-24-9-4-5-10-25(24)31(29)17-8-18-35-27-12-7-6-11-26(27)34-2/h4-7,9-16,22H,3,8,17-20H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 4753786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).