2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C21H22ClNO5 — CID 68921458

About 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68921458) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68921458
• Molecular Formula: C21H22ClNO5
• Molecular Weight: 403.86 g/mol
• Exact Mass: 403.12
• IUPAC Name: 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1cccc(C2OC(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1C(C)C
• InChI: InChI=1S/C21H22ClNO5/c1-11(2)19-13(5-4-6-16(19)27-3)20-14-9-12(22)7-8-15(14)23-21(26)17(28-20)10-18(24)25/h4-9,11,17,20H,10H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: XCUYOPVTJMMVJP-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.86
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 68921458) is 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc(C2OC(CC(=O)O)C(=O)Nc3ccc(Cl)cc32)c1C(C)C.

What is the InChIKey of 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is XCUYOPVTJMMVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-11(2)19-13(5-4-6-16(19)27-3)20-14-9-12(22)7-8-15(14)23-21(26)17(28-20)10-18(24)25/h4-9,11,17,20H,10H2,1-3H3,(H,23,26)(H,24,25).

What are the key properties of 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?

2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 403.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68921458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).