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

C17H15Cl2NO2 — CID 59451797

IUPAC1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C17H15Cl2NO2/c18-15-6-5-13(7-16(15)19)12-3-1-11(2-4-12)8-20-9-14(10-20)17(21)22/h1-7,14H,8-10H2,(H,21,22)
InChIKeyBGZCTGTUNZJPEX-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.18
Rot. Bonds4

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

1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451797) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451797
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Name1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C17H15Cl2NO2/c18-15-6-5-13(7-16(15)19)12-3-1-11(2-4-12)8-20-9-14(10-20)17(21)22/h1-7,14H,8-10H2,(H,21,22)
InChIKeyBGZCTGTUNZJPEX-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451797) is 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BGZCTGTUNZJPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c18-15-6-5-13(7-16(15)19)12-3-1-11(2-4-12)8-20-9-14(10-20)17(21)22/h1-7,14H,8-10H2,(H,21,22).
What are the key properties of 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 336.22 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,4-dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).