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

C19H19Cl2NO3 — CID 176930198

IUPAC1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cc(Cl)cc(Cl)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H19Cl2NO3/c1-12-4-18(25-11-13-5-16(20)7-17(21)6-13)3-2-14(12)8-22-9-15(10-22)19(23)24/h2-7,15H,8-11H2,1H3,(H,23,24)
InChIKeyUPBYZXQYELQXBP-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.40
Rot. Bonds6

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

1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930198) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930198
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cc(Cl)cc(Cl)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H19Cl2NO3/c1-12-4-18(25-11-13-5-16(20)7-17(21)6-13)3-2-14(12)8-22-9-15(10-22)19(23)24/h2-7,15H,8-11H2,1H3,(H,23,24)
InChIKeyUPBYZXQYELQXBP-UHFFFAOYSA-N
XLogP4.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 176930198) is 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2cc(Cl)cc(Cl)c2)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UPBYZXQYELQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-12-4-18(25-11-13-5-16(20)7-17(21)6-13)3-2-14(12)8-22-9-15(10-22)19(23)24/h2-7,15H,8-11H2,1H3,(H,23,24).
What are the key properties of 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 380.27 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).