(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one

C21H21NO4 — CID 102455605

About (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one

(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 102455605) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
• PubChem CID: 102455605
• Molecular Formula: C21H21NO4
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.15
• IUPAC Name: (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
• SMILES: C=C=C(c1ccccc1)[C@H](O)[C@H]1[C@@H](OC)C(=O)N1c1ccc(OC)cc1
• InChI: InChI=1S/C21H21NO4/c1-4-17(14-8-6-5-7-9-14)19(23)18-20(26-3)21(24)22(18)15-10-12-16(25-2)13-11-15/h5-13,18-20,23H,1H2,2-3H3/t18-,19-,20+/m0/s1
• InChIKey: GHHHLKIYFHRSPW-SLFFLAALSA-N
• XLogP: 2.65
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.40
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?

The IUPAC name of (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one (CID 102455605) is (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one.

What is the SMILES notation for (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?

The canonical SMILES for (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one is C=C=C(c1ccccc1)[C@H](O)[C@H]1[C@@H](OC)C(=O)N1c1ccc(OC)cc1.

What is the InChIKey of (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?

The InChIKey is GHHHLKIYFHRSPW-SLFFLAALSA-N. The full InChI is InChI=1S/C21H21NO4/c1-4-17(14-8-6-5-7-9-14)19(23)18-20(26-3)21(24)22(18)15-10-12-16(25-2)13-11-15/h5-13,18-20,23H,1H2,2-3H3/t18-,19-,20+/m0/s1.

What are the key properties of (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one?

(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 351.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 102455605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).