(3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

C30H26ClNO4 — CID 69256417

About (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

(3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 69256417) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
• PubChem CID: 69256417
• Molecular Formula: C30H26ClNO4
• Molecular Weight: 499.99 g/mol
• Exact Mass: 499.16
• IUPAC Name: (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
• SMILES: O=C1[C@H](CC[C@H](O)c2cccc(Cl)c2)[C@@H](c2ccc(-c3ccccc3O)cc2O)N1c1ccccc1
• InChI: InChI=1S/C30H26ClNO4/c31-21-8-6-7-20(17-21)26(33)16-15-25-29(32(30(25)36)22-9-2-1-3-10-22)24-14-13-19(18-28(24)35)23-11-4-5-12-27(23)34/h1-14,17-18,25-26,29,33-35H,15-16H2/t25-,26+,29-/m1/s1
• InChIKey: RYJDPXPDBBQYCY-UWPQIUOOSA-N
• XLogP: 6.64
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.99
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?

The IUPAC name of (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 69256417) is (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?

The canonical SMILES for (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2cccc(Cl)c2)[C@@H](c2ccc(-c3ccccc3O)cc2O)N1c1ccccc1.

What is the InChIKey of (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?

The InChIKey is RYJDPXPDBBQYCY-UWPQIUOOSA-N. The full InChI is InChI=1S/C30H26ClNO4/c31-21-8-6-7-20(17-21)26(33)16-15-25-29(32(30(25)36)22-9-2-1-3-10-22)24-14-13-19(18-28(24)35)23-11-4-5-12-27(23)34/h1-14,17-18,25-26,29,33-35H,15-16H2/t25-,26+,29-/m1/s1.

What are the key properties of (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?

(3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one has a molecular weight of 499.99 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 69256417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).