ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

C32H35Cl2NO9 — CID 68919100

About ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate

ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (PubChem CID 68919100) has the molecular formula C32H35Cl2NO9 and a molecular weight of 648.54 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
• PubChem CID: 68919100
• Molecular Formula: C32H35Cl2NO9
• Molecular Weight: 648.54 g/mol
• Exact Mass: 647.17
• IUPAC Name: ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
• SMILES: CCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2Cl)c2cc(Cl)cc(OCCCO)c2N(Cc2ccc(OC)cc2OC)C1=O
• InChI: InChI=1S/C32H35Cl2NO9/c1-5-42-28(37)17-27-32(38)35(18-19-10-11-21(39-2)16-25(19)41-4)30-23(14-20(33)15-26(30)43-13-7-12-36)31(44-27)22-8-6-9-24(40-3)29(22)34/h6,8-11,14-16,27,31,36H,5,7,12-13,17-18H2,1-4H3/t27-,31-/m0/s1
• InChIKey: VDWHKPQEQZUPRH-DHIFEGFHSA-N
• XLogP: 5.76
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The IUPAC name of ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate (CID 68919100) is ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The canonical SMILES for ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is CCOC(=O)C[C@@H]1O[C@@H](c2cccc(OC)c2Cl)c2cc(Cl)cc(OCCCO)c2N(Cc2ccc(OC)cc2OC)C1=O.

What is the InChIKey of ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

The InChIKey is VDWHKPQEQZUPRH-DHIFEGFHSA-N. The full InChI is InChI=1S/C32H35Cl2NO9/c1-5-42-28(37)17-27-32(38)35(18-19-10-11-21(39-2)16-25(19)41-4)30-23(14-20(33)15-26(30)43-13-7-12-36)31(44-27)22-8-6-9-24(40-3)29(22)34/h6,8-11,14-16,27,31,36H,5,7,12-13,17-18H2,1-4H3/t27-,31-/m0/s1.

What are the key properties of ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate?

ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate has a molecular weight of 648.54 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3S,5R)-7-chloro-5-(2-chloro-3-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-9-(3-hydroxypropoxy)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate is sourced from PubChem (CID 68919100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).