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

C33H34FNO4 — CID 158578932

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

ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate (PubChem CID 158578932) has the molecular formula C33H34FNO4 and a molecular weight of 527.64 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate
• PubChem CID: 158578932
• Molecular Formula: C33H34FNO4
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.25
• IUPAC Name: ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F
• InChI: InChI=1S/C33H34FNO4/c1-3-37-33(36)22-38-32-20-25(18-19-29(32)34)35-21-26(39-31-17-7-6-16-30(31)35)13-8-10-23(2)27-15-9-12-24-11-4-5-14-28(24)27/h4-7,9,11-12,14-20,23,26H,3,8,10,13,21-22H2,1-2H3/t23-,26?/m0/s1
• InChIKey: HSZWTIPXUWCSPO-ZZHFZYNASA-N
• XLogP: 7.79
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate (CID 158578932) is ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate is CCOC(=O)COc1cc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1F.

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

The InChIKey is HSZWTIPXUWCSPO-ZZHFZYNASA-N. The full InChI is InChI=1S/C33H34FNO4/c1-3-37-33(36)22-38-32-20-25(18-19-29(32)34)35-21-26(39-31-17-7-6-16-30(31)35)13-8-10-23(2)27-15-9-12-24-11-4-5-14-28(24)27/h4-7,9,11-12,14-20,23,26H,3,8,10,13,21-22H2,1-2H3/t23-,26?/m0/s1.

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

ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate has a molecular weight of 527.64 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-fluoro-5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetate is sourced from PubChem (CID 158578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).