1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

C20H20Cl2N2O2 — CID 166534851

IUPAC1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)cc2)C1
InChIInChI=1S/C20H20Cl2N2O2/c21-17-2-1-3-18(22)19(17)14-11-24(12-14)16-6-4-13(5-7-16)8-23-9-15(10-23)20(25)26/h1-7,14-15H,8-12H2,(H,25,26)
InChIKeyTWXNKLDVUOPHBM-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.11
Rot. Bonds5

About 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 166534851) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID166534851
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Name1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)cc2)C1
InChIInChI=1S/C20H20Cl2N2O2/c21-17-2-1-3-18(22)19(17)14-11-24(12-14)16-6-4-13(5-7-16)8-23-9-15(10-23)20(25)26/h1-7,14-15H,8-12H2,(H,25,26)
InChIKeyTWXNKLDVUOPHBM-UHFFFAOYSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 166534851) is 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)cc2)C1.
What is the InChIKey of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is TWXNKLDVUOPHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c21-17-2-1-3-18(22)19(17)14-11-24(12-14)16-6-4-13(5-7-16)8-23-9-15(10-23)20(25)26/h1-7,14-15H,8-12H2,(H,25,26).
What are the key properties of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 391.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166534851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).