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

C26H31NO3 — CID 11315717

IUPAC1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21
InChIInChI=1S/C26H31NO3/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29)
InChIKeyCXHSQOQGMSWNKX-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.82
Rot. Bonds9

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

1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 11315717) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID11315717
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21
InChIInChI=1S/C26H31NO3/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29)
InChIKeyCXHSQOQGMSWNKX-UHFFFAOYSA-N
XLogP4.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.82
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-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 11315717) is 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCCc3ccccc3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CXHSQOQGMSWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-19-22(16-27-17-23(18-27)26(28)29)11-10-21-15-24(12-13-25(19)21)30-14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,12-13,15,23H,5-6,9-11,14,16-18H2,1H3,(H,28,29).
What are the key properties of 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.54 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-6-(4-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11315717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).