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

C18H17Cl2NO3 — CID 46872626

IUPAC1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
InChIKeyWAAWETUDFSIYSD-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.09
Rot. Bonds6

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

1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 46872626) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID46872626
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)
InChIKeyWAAWETUDFSIYSD-UHFFFAOYSA-N
XLogP4.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 46872626) is 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WAAWETUDFSIYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 366.24 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46872626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).