4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid

C20H23NO4 — CID 122035299

IUPAC4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
SMILESCOc1cc(CC2CN(Cc3ccc(C(=O)O)cc3)C2)cc(OC)c1
InChIInChI=1S/C20H23NO4/c1-24-18-8-15(9-19(10-18)25-2)7-16-12-21(13-16)11-14-3-5-17(6-4-14)20(22)23/h3-6,8-10,16H,7,11-13H2,1-2H3,(H,22,23)
InChIKeyDWHDRGLMYXRNPO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.08
Rot. Bonds7

About 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid

4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid (PubChem CID 122035299) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
PubChem CID122035299
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid
SMILESCOc1cc(CC2CN(Cc3ccc(C(=O)O)cc3)C2)cc(OC)c1
InChIInChI=1S/C20H23NO4/c1-24-18-8-15(9-19(10-18)25-2)7-16-12-21(13-16)11-14-3-5-17(6-4-14)20(22)23/h3-6,8-10,16H,7,11-13H2,1-2H3,(H,22,23)
InChIKeyDWHDRGLMYXRNPO-UHFFFAOYSA-N
XLogP3.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 166620619
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
3-[(3,5-dimethoxyphenyl)methyl]-1-methylazetidine
CID 129259528
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
4-[[(3S)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870038
4-[[(3R)-1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95870039
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid (CID 122035299) is 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid is COc1cc(CC2CN(Cc3ccc(C(=O)O)cc3)C2)cc(OC)c1.
What is the InChIKey of 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid?
The InChIKey is DWHDRGLMYXRNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-24-18-8-15(9-19(10-18)25-2)7-16-12-21(13-16)11-14-3-5-17(6-4-14)20(22)23/h3-6,8-10,16H,7,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid?
4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3,5-dimethoxyphenyl)methyl]azetidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122035299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).