(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

C27H26ClN3O3 — CID 40852493

IUPAC(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-33-22-13-9-21(10-14-22)31-18-19(17-26(31)32)27-29-24-5-2-3-6-25(24)30(27)15-4-16-34-23-11-7-20(28)8-12-23/h2-3,5-14,19H,4,15-18H2,1H3/t19-/m0/s1
InChIKeyTVVKMXADIIPOPO-IBGZPJMESA-N
MW475.98 g/mol
LogP5.69
Rot. Bonds8

About (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one

(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 40852493) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID40852493
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C27H26ClN3O3/c1-33-22-13-9-21(10-14-22)31-18-19(17-26(31)32)27-29-24-5-2-3-6-25(24)30(27)15-4-16-34-23-11-7-20(28)8-12-23/h2-3,5-14,19H,4,15-18H2,1H3/t19-/m0/s1
InChIKeyTVVKMXADIIPOPO-IBGZPJMESA-N
XLogP5.69
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.69
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

(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 18889097
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
1-(4-chlorophenyl)-4-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889086
(4R)-1-(4-chlorophenyl)-4-[1-(4-phenoxybutyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40813996
(4R)-4-[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 40814128
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
(4R)-1-(4-ethoxyphenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40775581
(4S)-1-(4-chlorophenyl)-4-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814015

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 40852493) is (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C[C@@H](c3nc4ccccc4n3CCCOc3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is TVVKMXADIIPOPO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-33-22-13-9-21(10-14-22)31-18-19(17-26(31)32)27-29-24-5-2-3-6-25(24)30(27)15-4-16-34-23-11-7-20(28)8-12-23/h2-3,5-14,19H,4,15-18H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 475.98 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40852493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).