1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid

C17H16ClNO3 — CID 46872625

IUPAC1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C17H16ClNO3/c18-14-3-7-16(8-4-14)22-15-5-1-12(2-6-15)9-19-10-13(11-19)17(20)21/h1-8,13H,9-11H2,(H,20,21)
InChIKeyUPNMEBNZUWMJKT-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.65
Rot. Bonds5

About 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46872625) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46872625
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C17H16ClNO3/c18-14-3-7-16(8-4-14)22-15-5-1-12(2-6-15)9-19-10-13(11-19)17(20)21/h1-8,13H,9-11H2,(H,20,21)
InChIKeyUPNMEBNZUWMJKT-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 46872625) is 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UPNMEBNZUWMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-14-3-7-16(8-4-14)22-15-5-1-12(2-6-15)9-19-10-13(11-19)17(20)21/h1-8,13H,9-11H2,(H,20,21).
What are the key properties of 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46872625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).