2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

C31H30FNO4 — CID 158788380

About 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid

2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (PubChem CID 158788380) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
• PubChem CID: 158788380
• Molecular Formula: C31H30FNO4
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
• SMILES: C[C@@H](CCCC1CN(c2ccc(OCC(=O)O)cc2)c2cc(F)ccc2O1)c1cccc2ccccc12
• InChI: InChI=1S/C31H30FNO4/c1-21(27-11-5-8-22-7-2-3-10-28(22)27)6-4-9-26-19-33(29-18-23(32)12-17-30(29)37-26)24-13-15-25(16-14-24)36-20-31(34)35/h2-3,5,7-8,10-18,21,26H,4,6,9,19-20H2,1H3,(H,34,35)/t21-,26?/m0/s1
• InChIKey: IRYSQMXARLKGIL-GVNKFJBHSA-N
• XLogP: 7.32
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid (CID 158788380) is 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is C[C@@H](CCCC1CN(c2ccc(OCC(=O)O)cc2)c2cc(F)ccc2O1)c1cccc2ccccc12.

What is the InChIKey of 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

The InChIKey is IRYSQMXARLKGIL-GVNKFJBHSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-21(27-11-5-8-22-7-2-3-10-28(22)27)6-4-9-26-19-33(29-18-23(32)12-17-30(29)37-26)24-13-15-25(16-14-24)36-20-31(34)35/h2-3,5,7-8,10-18,21,26H,4,6,9,19-20H2,1H3,(H,34,35)/t21-,26?/m0/s1.

What are the key properties of 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid?

2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid has a molecular weight of 499.58 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 158788380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).