3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid

C23H25NO4 — CID 68513438

IUPAC3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C23H25NO4/c1-23(2,3)19-9-4-5-10-20(19)28-18-14-24(15-18)22(27)17-8-6-7-16(13-17)11-12-21(25)26/h4-13,18H,14-15H2,1-3H3,(H,25,26)
InChIKeyFCZKZQSZTALGOI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.99
Rot. Bonds5

About 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid

3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid (PubChem CID 68513438) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid
PubChem CID68513438
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C23H25NO4/c1-23(2,3)19-9-4-5-10-20(19)28-18-14-24(15-18)22(27)17-8-6-7-16(13-17)11-12-21(25)26/h4-13,18H,14-15H2,1-3H3,(H,25,26)
InChIKeyFCZKZQSZTALGOI-UHFFFAOYSA-N
XLogP3.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]benzoic acid
CID 59577192
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 59577234
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77077272
phenyl-[3-(2-propan-2-ylphenoxy)azetidin-1-yl]methanone
CID 59577311
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid (CID 68513438) is 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid is CC(C)(C)c1ccccc1OC1CN(C(=O)c2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid?
The InChIKey is FCZKZQSZTALGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-23(2,3)19-9-4-5-10-20(19)28-18-14-24(15-18)22(27)17-8-6-7-16(13-17)11-12-21(25)26/h4-13,18H,14-15H2,1-3H3,(H,25,26).
What are the key properties of 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid?
3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid has a molecular weight of 379.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68513438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).