5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride

C33H36ClNO3 — CID 158400215

About 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride

5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride (PubChem CID 158400215) has the molecular formula C33H36ClNO3 and a molecular weight of 530.11 g/mol. Its IUPAC name is 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride
• PubChem CID: 158400215
• Molecular Formula: C33H36ClNO3
• Molecular Weight: 530.11 g/mol
• Exact Mass: 529.24
• IUPAC Name: 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride
• SMILES: CC(C)c1ccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
• InChI: InChI=1S/C33H35NO3.ClH/c1-22(2)27-19-18-25(20-30(27)33(35)36)34-21-26(37-32-17-7-6-16-31(32)34)13-8-10-23(3)28-15-9-12-24-11-4-5-14-29(24)28;/h4-7,9,11-12,14-20,22-23,26H,8,10,13,21H2,1-3H3,(H,35,36);1H/t23-,26?;/m0./s1
• InChIKey: RRPGVIHGUBHOOE-IFTYMYFCSA-N
• XLogP: 8.96
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.11
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride?

The IUPAC name of 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride (CID 158400215) is 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride.

What is the SMILES notation for 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride?

The canonical SMILES for 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride is CC(C)c1ccc(N2CC(CCC[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl.

What is the InChIKey of 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride?

The InChIKey is RRPGVIHGUBHOOE-IFTYMYFCSA-N. The full InChI is InChI=1S/C33H35NO3.ClH/c1-22(2)27-19-18-25(20-30(27)33(35)36)34-21-26(37-32-17-7-6-16-31(32)34)13-8-10-23(3)28-15-9-12-24-11-4-5-14-29(24)28;/h4-7,9,11-12,14-20,22-23,26H,8,10,13,21H2,1-3H3,(H,35,36);1H/t23-,26?;/m0./s1.

What are the key properties of 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride?

5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride has a molecular weight of 530.11 g/mol, XLogP of 8.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 158400215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).