4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

C29H30FN3O2 — CID 17004627

IUPAC4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cccc(OCCCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C29H30FN3O2/c1-20-8-7-11-27(21(20)2)35-17-6-5-16-32-26-10-4-3-9-25(26)31-29(32)22-18-28(34)33(19-22)24-14-12-23(30)13-15-24/h3-4,7-15,22H,5-6,16-19H2,1-2H3
InChIKeyVTUPSKFVBAJLEA-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.17
Rot. Bonds8

About 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one

4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (PubChem CID 17004627) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
PubChem CID17004627
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Name4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
SMILESCc1cccc(OCCCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1C
InChIInChI=1S/C29H30FN3O2/c1-20-8-7-11-27(21(20)2)35-17-6-5-16-32-26-10-4-3-9-25(26)31-29(32)22-18-28(34)33(19-22)24-14-12-23(30)13-15-24/h3-4,7-15,22H,5-6,16-19H2,1-2H3
InChIKeyVTUPSKFVBAJLEA-UHFFFAOYSA-N
XLogP6.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.17
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

4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 17002581
1-(4-bromophenyl)-4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004758
4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 17004361
(4S)-1-(4-fluorophenyl)-4-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814113
(4S)-4-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814857
(4R)-4-[1-[4-(2-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814109
1-(4-fluorophenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889144
1-(4-butylphenyl)-4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17005083
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 16964792
(4S)-1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92669606
1-(3-chlorophenyl)-4-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18889184
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one (CID 17004627) is 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is Cc1cccc(OCCCCn2c(C3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1C.
What is the InChIKey of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is VTUPSKFVBAJLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-20-8-7-11-27(21(20)2)35-17-6-5-16-32-26-10-4-3-9-25(26)31-29(32)22-18-28(34)33(19-22)24-14-12-23(30)13-15-24/h3-4,7-15,22H,5-6,16-19H2,1-2H3.
What are the key properties of 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one?
4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 471.58 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 17004627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).