(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C28H29N3O2 — CID 40812310

IUPAC(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-20-8-12-23(13-9-20)31-19-22(18-27(31)32)28-29-25-6-3-4-7-26(25)30(28)16-5-17-33-24-14-10-21(2)11-15-24/h3-4,6-15,22H,5,16-19H2,1-2H3/t22-/m0/s1
InChIKeyVJSKKVOOWXXXJA-QFIPXVFZSA-N
MW439.56 g/mol
LogP5.64
Rot. Bonds7

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

(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 40812310) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
PubChem CID40812310
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O2/c1-20-8-12-23(13-9-20)31-19-22(18-27(31)32)28-29-25-6-3-4-7-26(25)30(28)16-5-17-33-24-14-10-21(2)11-15-24/h3-4,6-15,22H,5,16-19H2,1-2H3/t22-/m0/s1
InChIKeyVJSKKVOOWXXXJA-QFIPXVFZSA-N
XLogP5.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.64
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

(4R)-1-(4-chlorophenyl)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814069
(4S)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 7011289
(4R)-4-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812303
(4R)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-1-phenylpyrrolidin-2-one
CID 40725103
1-(4-ethoxyphenyl)-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4754486
(4S)-1-(4-ethoxyphenyl)-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40775584
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 40813831
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(4R)-1-(4-chlorophenyl)-4-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40814059
1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(4-ethoxyphenyl)-4-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 18878739

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 40812310) is (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(OCCCn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
The InChIKey is VJSKKVOOWXXXJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-20-8-12-23(13-9-20)31-19-22(18-27(31)32)28-29-25-6-3-4-7-26(25)30(28)16-5-17-33-24-14-10-21(2)11-15-24/h3-4,6-15,22H,5,16-19H2,1-2H3/t22-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40812310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).