(4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

C29H30ClN3O2 — CID 40852381

About (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one

(4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (PubChem CID 40852381) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
• PubChem CID: 40852381
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
• SMILES: CC[C@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H30ClN3O2/c1-3-20(2)21-11-13-25(14-12-21)35-16-15-32-27-10-5-4-9-26(27)31-29(32)22-17-28(34)33(19-22)24-8-6-7-23(30)18-24/h4-14,18,20,22H,3,15-17,19H2,1-2H3/t20-,22+/m0/s1
• InChIKey: KWANIEVXMTWZCY-RBBKRZOGSA-N
• XLogP: 6.80
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The IUPAC name of (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one (CID 40852381) is (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one.

What is the SMILES notation for (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The canonical SMILES for (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is CC[C@H](C)c1ccc(OCCn2c([C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)nc3ccccc32)cc1.

What is the InChIKey of (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

The InChIKey is KWANIEVXMTWZCY-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-3-20(2)21-11-13-25(14-12-21)35-16-15-32-27-10-5-4-9-26(27)31-29(32)22-17-28(34)33(19-22)24-8-6-7-23(30)18-24/h4-14,18,20,22H,3,15-17,19H2,1-2H3/t20-,22+/m0/s1.

What are the key properties of (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one?

(4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one has a molecular weight of 488.03 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 40852381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).