1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid

C25H23F3N2O3 — CID 11442454

IUPAC1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1(CCC(O)c2c(F)cnc3ccccc23)CN(C/C=C/c2cc(F)ccc2F)C1
InChIInChI=1S/C25H23F3N2O3/c26-17-7-8-19(27)16(12-17)4-3-11-30-14-25(15-30,24(32)33)10-9-22(31)23-18-5-1-2-6-21(18)29-13-20(23)28/h1-8,12-13,22,31H,9-11,14-15H2,(H,32,33)/b4-3+
InChIKeyDDFJIHNCVNMFDR-ONEGZZNKSA-N
MW456.46 g/mol
LogP4.57
Rot. Bonds8

About 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid

1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid (PubChem CID 11442454) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid
PubChem CID11442454
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1(CCC(O)c2c(F)cnc3ccccc23)CN(C/C=C/c2cc(F)ccc2F)C1
InChIInChI=1S/C25H23F3N2O3/c26-17-7-8-19(27)16(12-17)4-3-11-30-14-25(15-30,24(32)33)10-9-22(31)23-18-5-1-2-6-21(18)29-13-20(23)28/h1-8,12-13,22,31H,9-11,14-15H2,(H,32,33)/b4-3+
InChIKeyDDFJIHNCVNMFDR-ONEGZZNKSA-N
XLogP4.57
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid (CID 11442454) is 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid is O=C(O)C1(CCC(O)c2c(F)cnc3ccccc23)CN(C/C=C/c2cc(F)ccc2F)C1.
What is the InChIKey of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid?
The InChIKey is DDFJIHNCVNMFDR-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c26-17-7-8-19(27)16(12-17)4-3-11-30-14-25(15-30,24(32)33)10-9-22(31)23-18-5-1-2-6-21(18)29-13-20(23)28/h1-8,12-13,22,31H,9-11,14-15H2,(H,32,33)/b4-3+.
What are the key properties of 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid?
1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoroquinolin-4-yl)-3-hydroxypropyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11442454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).