1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid

C20H21Cl2NO3 — CID 176930599

IUPAC1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccc(Cl)c(Cl)c2)c(C)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H21Cl2NO3/c1-12-6-19(26-11-14-3-4-17(21)18(22)7-14)13(2)5-15(12)8-23-9-16(10-23)20(24)25/h3-7,16H,8-11H2,1-2H3,(H,24,25)
InChIKeyWUSIATCFZFECKX-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.71
Rot. Bonds6

About 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930599) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930599
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccc(Cl)c(Cl)c2)c(C)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H21Cl2NO3/c1-12-6-19(26-11-14-3-4-17(21)18(22)7-14)13(2)5-15(12)8-23-9-16(10-23)20(24)25/h3-7,16H,8-11H2,1-2H3,(H,24,25)
InChIKeyWUSIATCFZFECKX-UHFFFAOYSA-N
XLogP4.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[6-[(3,4-dichlorophenyl)methoxy]pyridazin-3-yl]methyl]azetidine-3-carboxylic acid
CID 176930792
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
3-[(3,4-dichlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311939
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176929892
1-[[6-(3,4-dichlorophenyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 59451829
1-[[4-[(6-cyano-2-pyridinyl)methoxy]-3-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930816
4-[[4-[(3-chlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]morpholine
CID 3517731
1-[[5-[(4-chloro-N-ethyl-3-methylanilino)methyl]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 118349204
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid (CID 176930599) is 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2ccc(Cl)c(Cl)c2)c(C)cc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WUSIATCFZFECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-12-6-19(26-11-14-3-4-17(21)18(22)7-14)13(2)5-15(12)8-23-9-16(10-23)20(24)25/h3-7,16H,8-11H2,1-2H3,(H,24,25).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of 4.71, 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]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).