ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate

C29H27ClF3NO7 — CID 68922638

About ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68922638) has the molecular formula C29H27ClF3NO7 and a molecular weight of 593.98 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate
• PubChem CID: 68922638
• Molecular Formula: C29H27ClF3NO7
• Molecular Weight: 593.98 g/mol
• Exact Mass: 593.14
• IUPAC Name: ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate
• SMILES: CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C(F)(F)F)ccc2N(Cc2ccc(OC)cc2O)C1=O
• InChI: InChI=1S/C29H27ClF3NO7/c1-4-40-25(36)14-24-28(37)34(15-16-8-10-18(38-2)13-22(16)35)21-11-9-17(29(31,32)33)12-20(21)27(41-24)19-6-5-7-23(39-3)26(19)30/h5-13,24,27,35H,4,14-15H2,1-3H3/t24-,27-/m1/s1
• InChIKey: XRYYQXZDSGZVNQ-SHQCIBLASA-N
• XLogP: 6.06
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.98
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate (CID 68922638) is ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@H]1O[C@H](c2cccc(OC)c2Cl)c2cc(C(F)(F)F)ccc2N(Cc2ccc(OC)cc2O)C1=O.

What is the InChIKey of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate?

The InChIKey is XRYYQXZDSGZVNQ-SHQCIBLASA-N. The full InChI is InChI=1S/C29H27ClF3NO7/c1-4-40-25(36)14-24-28(37)34(15-16-8-10-18(38-2)13-22(16)35)21-11-9-17(29(31,32)33)12-20(21)27(41-24)19-6-5-7-23(39-3)26(19)30/h5-13,24,27,35H,4,14-15H2,1-3H3/t24-,27-/m1/s1.

What are the key properties of ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate?

ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 593.98 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,5S)-5-(2-chloro-3-methoxyphenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]-2-oxo-7-(trifluoromethyl)-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68922638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).