1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid

C27H25NO2 — CID 57344575

IUPAC1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(C#CC(Cc3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H25NO2/c29-27(30)26-19-28(20-26)18-23-13-11-21(12-14-23)15-16-25(24-9-5-2-6-10-24)17-22-7-3-1-4-8-22/h1-14,25-26H,17-20H2,(H,29,30)
InChIKeyHTNSGMCHNSTZQG-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.58
Rot. Bonds6

About 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 57344575) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID57344575
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(C#CC(Cc3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H25NO2/c29-27(30)26-19-28(20-26)18-23-13-11-21(12-14-23)15-16-25(24-9-5-2-6-10-24)17-22-7-3-1-4-8-22/h1-14,25-26H,17-20H2,(H,29,30)
InChIKeyHTNSGMCHNSTZQG-UHFFFAOYSA-N
XLogP4.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
1-[(4-benzylsulfanyl-3-nitrophenyl)methyl]azetidine-3-carboxylic acid
CID 59451769
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451879
methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 159528463
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[[4-[(4-benzylbenzoyl)amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 67081474
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[4-[5-(2-phenylhexyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 118239127
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 57344575) is 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(C#CC(Cc3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is HTNSGMCHNSTZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c29-27(30)26-19-28(20-26)18-23-13-11-21(12-14-23)15-16-25(24-9-5-2-6-10-24)17-22-7-3-1-4-8-22/h1-14,25-26H,17-20H2,(H,29,30).
What are the key properties of 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-diphenylbut-1-ynyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 57344575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).