methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate

C32H32FNO4 — CID 162089656

About methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate

methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate (PubChem CID 162089656) has the molecular formula C32H32FNO4 and a molecular weight of 513.61 g/mol. Its IUPAC name is methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate
• PubChem CID: 162089656
• Molecular Formula: C32H32FNO4
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.23
• IUPAC Name: methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate
• SMILES: COC(=O)COc1cccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3cccc(F)c32)c1
• InChI: InChI=1S/C32H32FNO4/c1-22(27-16-6-11-23-10-3-4-15-28(23)27)9-5-14-26-20-34(32-29(33)17-8-18-30(32)38-26)24-12-7-13-25(19-24)37-21-31(35)36-2/h3-4,6-8,10-13,15-19,22,26H,5,9,14,20-21H2,1-2H3/t22-,26?/m0/s1
• InChIKey: ZDKVXVDEBVNHAA-CHQVSRGASA-N
• XLogP: 7.40
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate (CID 162089656) is methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate is COC(=O)COc1cccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3cccc(F)c32)c1.

What is the InChIKey of methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate?

The InChIKey is ZDKVXVDEBVNHAA-CHQVSRGASA-N. The full InChI is InChI=1S/C32H32FNO4/c1-22(27-16-6-11-23-10-3-4-15-28(23)27)9-5-14-26-20-34(32-29(33)17-8-18-30(32)38-26)24-12-7-13-25(19-24)37-21-31(35)36-2/h3-4,6-8,10-13,15-19,22,26H,5,9,14,20-21H2,1-2H3/t22-,26?/m0/s1.

What are the key properties of methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate?

methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate has a molecular weight of 513.61 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[5-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate is sourced from PubChem (CID 162089656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).