1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid

C22H25NO3 — CID 11371585

IUPAC1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO3/c24-22(25)20-16-23(17-20)14-4-8-19-10-12-21(13-11-19)26-15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-13,20H,5,9,14-17H2,(H,24,25)/b8-4+
InChIKeyZSUDJDWTJJCLOM-XBXARRHUSA-N
MW351.45 g/mol
LogP3.73
Rot. Bonds9

About 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid

1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid (PubChem CID 11371585) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid
PubChem CID11371585
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO3/c24-22(25)20-16-23(17-20)14-4-8-19-10-12-21(13-11-19)26-15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-13,20H,5,9,14-17H2,(H,24,25)/b8-4+
InChIKeyZSUDJDWTJJCLOM-XBXARRHUSA-N
XLogP3.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.73
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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Related Compounds

Ceralifimod
CID 11502996
SC 57461
CID 9820433
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
3-({3-[4-(Biphenyl-4-yloxy)-phenoxy]-propyl}-methyl-amino)-propionic acid
CID 9909236
1-[[6-[[2-Methoxy-4-(2-methylpropyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11496105
1-[[6-[(4-Ethyl-2-methoxyphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 11531879
1-[[6-[3-(4-Fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400474
1-[[1-Methyl-6-(3-phenylbutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57400475
1-[[1-Methyl-6-(2-methyl-3-phenylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57402279
1-[[6-[(2R)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395263
1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57402281
1-[(4-Nonoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 127037695

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid (CID 11371585) is 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C/C=C/c2ccc(OCCCc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid?
The InChIKey is ZSUDJDWTJJCLOM-XBXARRHUSA-N. The full InChI is InChI=1S/C22H25NO3/c24-22(25)20-16-23(17-20)14-4-8-19-10-12-21(13-11-19)26-15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10-13,20H,5,9,14-17H2,(H,24,25)/b8-4+.
What are the key properties of 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid?
1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid has a molecular weight of 351.45 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11371585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).