ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate

C29H25ClF5NO6 — CID 46926676

About ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate

ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate (PubChem CID 46926676) has the molecular formula C29H25ClF5NO6 and a molecular weight of 613.96 g/mol. Its IUPAC name is ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate
• PubChem CID: 46926676
• Molecular Formula: C29H25ClF5NO6
• Molecular Weight: 613.96 g/mol
• Exact Mass: 613.13
• IUPAC Name: ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate
• SMILES: CCOC(=O)COc1cc(-c2ccc([C@H](C)[C@](O)(c3cc(F)c4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)ccc1F
• InChI: InChI=1S/C29H25ClF5NO6/c1-4-40-26(38)14-41-24-10-17(6-8-21(24)31)16-5-7-19(20(30)9-16)15(2)28(39,29(33,34)35)18-11-22(32)27-23(12-18)36(3)25(37)13-42-27/h5-12,15,39H,4,13-14H2,1-3H3/t15-,28-/m0/s1
• InChIKey: UBPVZSWZYCTZNC-HBIPHATFSA-N
• XLogP: 6.14
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate?

The IUPAC name of ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate (CID 46926676) is ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate.

What is the SMILES notation for ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate?

The canonical SMILES for ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate is CCOC(=O)COc1cc(-c2ccc([C@H](C)[C@](O)(c3cc(F)c4c(c3)N(C)C(=O)CO4)C(F)(F)F)c(Cl)c2)ccc1F.

What is the InChIKey of ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate?

The InChIKey is UBPVZSWZYCTZNC-HBIPHATFSA-N. The full InChI is InChI=1S/C29H25ClF5NO6/c1-4-40-26(38)14-41-24-10-17(6-8-21(24)31)16-5-7-19(20(30)9-16)15(2)28(39,29(33,34)35)18-11-22(32)27-23(12-18)36(3)25(37)13-42-27/h5-12,15,39H,4,13-14H2,1-3H3/t15-,28-/m0/s1.

What are the key properties of ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate?

ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate has a molecular weight of 613.96 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-(8-fluoro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-hydroxybutan-2-yl]phenyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 46926676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).