1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid

C19H17ClFNO2 — CID 89044555

IUPAC1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(/C=C/c3c(F)cccc3Cl)cc2)C1
InChIInChI=1S/C19H17ClFNO2/c20-17-2-1-3-18(21)16(17)9-8-13-4-6-14(7-5-13)10-22-11-15(12-22)19(23)24/h1-9,15H,10-12H2,(H,23,24)/b9-8+
InChIKeyXSIHGKMAUCFOFQ-CMDGGOBGSA-N
MW345.80 g/mol
LogP4.17
Rot. Bonds5

About 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 89044555) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID89044555
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(/C=C/c3c(F)cccc3Cl)cc2)C1
InChIInChI=1S/C19H17ClFNO2/c20-17-2-1-3-18(21)16(17)9-8-13-4-6-14(7-5-13)10-22-11-15(12-22)19(23)24/h1-9,15H,10-12H2,(H,23,24)/b9-8+
InChIKeyXSIHGKMAUCFOFQ-CMDGGOBGSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451797
1-[[4-(3,5-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451867
1-(4-Phenethylbenzyl)azetidine-3-carboxylic acid
CID 59451883
1-[(3-Fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 46872280
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374462
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 58374477
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 58374488
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374504
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374506

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 89044555) is 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(/C=C/c3c(F)cccc3Cl)cc2)C1.
What is the InChIKey of 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XSIHGKMAUCFOFQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c20-17-2-1-3-18(21)16(17)9-8-13-4-6-14(7-5-13)10-22-11-15(12-22)19(23)24/h1-9,15H,10-12H2,(H,23,24)/b9-8+.
What are the key properties of 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 345.80 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 89044555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).