2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C28H25ClF3NO7 — CID 68919582

About 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68919582) has the molecular formula C28H25ClF3NO7 and a molecular weight of 579.96 g/mol. Its IUPAC name is 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• PubChem CID: 68919582
• Molecular Formula: C28H25ClF3NO7
• Molecular Weight: 579.96 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
• SMILES: COc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(C(F)(F)F)c3OC)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C28H25ClF3NO7/c1-37-17-9-7-15(22(12-17)38-2)14-33-21-10-8-16(29)11-19(21)25(40-23(27(33)36)13-24(34)35)18-5-4-6-20(26(18)39-3)28(30,31)32/h4-12,23,25H,13-14H2,1-3H3,(H,34,35)
• InChIKey: VTQCVQKTNHGZMJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The IUPAC name of 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 68919582) is 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

What is the SMILES notation for 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The canonical SMILES for 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is COc1ccc(CN2C(=O)C(CC(=O)O)OC(c3cccc(C(F)(F)F)c3OC)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

The InChIKey is VTQCVQKTNHGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3NO7/c1-37-17-9-7-15(22(12-17)38-2)14-33-21-10-8-16(29)11-19(21)25(40-23(27(33)36)13-24(34)35)18-5-4-6-20(26(18)39-3)28(30,31)32/h4-12,23,25H,13-14H2,1-3H3,(H,34,35).

What are the key properties of 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?

2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 579.96 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68919582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).