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

C25H28FNO3 — CID 57404009

IUPAC1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21
InChIInChI=1S/C25H28FNO3/c1-17-20(14-27-15-21(16-27)25(28)29)8-7-19-13-23(9-10-24(17)19)30-11-3-5-18-4-2-6-22(26)12-18/h2,4,6,9-10,12-13,21H,3,5,7-8,11,14-16H2,1H3,(H,28,29)
InChIKeyYJVGDVPBEKGCSK-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.57
Rot. Bonds8

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

1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 57404009) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID57404009
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21
InChIInChI=1S/C25H28FNO3/c1-17-20(14-27-15-21(16-27)25(28)29)8-7-19-13-23(9-10-24(17)19)30-11-3-5-18-4-2-6-22(26)12-18/h2,4,6,9-10,12-13,21H,3,5,7-8,11,14-16H2,1H3,(H,28,29)
InChIKeyYJVGDVPBEKGCSK-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.57
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-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 57404009) is 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cccc(F)c3)ccc21.
What is the InChIKey of 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YJVGDVPBEKGCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-17-20(14-27-15-21(16-27)25(28)29)8-7-19-13-23(9-10-24(17)19)30-11-3-5-18-4-2-6-22(26)12-18/h2,4,6,9-10,12-13,21H,3,5,7-8,11,14-16H2,1H3,(H,28,29).
What are the key properties of 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 409.50 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-(3-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57404009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).