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

C31H31ClFNO4 — CID 159541715

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

2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride (PubChem CID 159541715) has the molecular formula C31H31ClFNO4 and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride
• PubChem CID: 159541715
• Molecular Formula: C31H31ClFNO4
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride
• SMILES: C[C@@H](CCCC1CN(c2cccc(OCC(=O)O)c2)c2cc(F)ccc2O1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C31H30FNO4.ClH/c1-21(27-14-5-9-22-8-2-3-13-28(22)27)7-4-12-26-19-33(29-17-23(32)15-16-30(29)37-26)24-10-6-11-25(18-24)36-20-31(34)35;/h2-3,5-6,8-11,13-18,21,26H,4,7,12,19-20H2,1H3,(H,34,35);1H/t21-,26?;/m0./s1
• InChIKey: POIUHQGNBJEAOV-ZUUGHTOGSA-N
• XLogP: 7.74
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride (CID 159541715) is 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride.

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

The canonical SMILES for 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride is C[C@@H](CCCC1CN(c2cccc(OCC(=O)O)c2)c2cc(F)ccc2O1)c1cccc2ccccc12.Cl.

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

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

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

2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride has a molecular weight of 536.04 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 159541715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).