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

C27H26ClN3O4 — CID 27407370

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

(4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 27407370) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 27407370
• Molecular Formula: C27H26ClN3O4
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.16
• IUPAC Name: (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O
• InChI: InChI=1S/C27H26ClN3O4/c1-34-25-13-7-5-11-23(25)30-15-18(14-26(30)33)27-29-21-9-3-4-10-22(21)31(27)16-19(32)17-35-24-12-6-2-8-20(24)28/h2-13,18-19,32H,14-17H2,1H3/t18-,19-/m0/s1
• InChIKey: VXNMWRSXFCUATH-OALUTQOASA-N
• XLogP: 4.66
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one (CID 27407370) is (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O.

What is the InChIKey of (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

The InChIKey is VXNMWRSXFCUATH-OALUTQOASA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-34-25-13-7-5-11-23(25)30-15-18(14-26(30)33)27-29-21-9-3-4-10-22(21)31(27)16-19(32)17-35-24-12-6-2-8-20(24)28/h2-13,18-19,32H,14-17H2,1H3/t18-,19-/m0/s1.

What are the key properties of (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one?

(4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 491.98 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).