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

C25H29ClFNO3 — CID 57400474

IUPAC1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(F)cc3)ccc21.Cl
InChIInChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)7-6-19-13-23(10-11-24(17)19)30-12-2-3-18-4-8-22(26)9-5-18;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,28,29);1H
InChIKeyULBKPJHJSKIGKA-UHFFFAOYSA-N
MW445.96 g/mol
LogP5.00
Rot. Bonds8

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

1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 57400474) has the molecular formula C25H29ClFNO3 and a molecular weight of 445.96 g/mol. Its IUPAC name is 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID57400474
Molecular FormulaC25H29ClFNO3
Molecular Weight445.96 g/mol
Exact Mass445.18
IUPAC Name1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(F)cc3)ccc21.Cl
InChIInChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)7-6-19-13-23(10-11-24(17)19)30-12-2-3-18-4-8-22(26)9-5-18;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,28,29);1H
InChIKeyULBKPJHJSKIGKA-UHFFFAOYSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 57400474) is 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(F)cc3)ccc21.Cl.
What is the InChIKey of 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is ULBKPJHJSKIGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)7-6-19-13-23(10-11-24(17)19)30-12-2-3-18-4-8-22(26)9-5-18;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,28,29);1H.
What are the key properties of 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 445.96 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(4-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 57400474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).