1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

C26H31Cl2NO3 — CID 66852900

About 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 66852900) has the molecular formula C26H31Cl2NO3 and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• PubChem CID: 66852900
• Molecular Formula: C26H31Cl2NO3
• Molecular Weight: 476.44 g/mol
• Exact Mass: 475.17
• IUPAC Name: 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• SMILES: CCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(Cl)cc3)ccc21.Cl
• InChI: InChI=1S/C26H30ClNO3.ClH/c1-2-24-20(15-28-16-21(17-28)26(29)30)8-7-19-14-23(11-12-25(19)24)31-13-3-4-18-5-9-22(27)10-6-18;/h5-6,9-12,14,21H,2-4,7-8,13,15-17H2,1H3,(H,29,30);1H
• InChIKey: RYXXXSPQEUGSHL-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 66852900) is 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(Cl)cc3)ccc21.Cl.

What is the InChIKey of 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The InChIKey is RYXXXSPQEUGSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3.ClH/c1-2-24-20(15-28-16-21(17-28)26(29)30)8-7-19-14-23(11-12-25(19)24)31-13-3-4-18-5-9-22(27)10-6-18;/h5-6,9-12,14,21H,2-4,7-8,13,15-17H2,1H3,(H,29,30);1H.

What are the key properties of 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 476.44 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-(4-chlorophenyl)propoxy]-1-ethyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66852900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).