[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium

C23H23FN3O4+ — CID 143463660

IUPAC[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium
SMILES[NH2+]=C(COc1cc(CN2CCCC2)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)21-12-22(31-26-21)20(25)14-30-19-10-15(9-17(11-19)23(28)29)13-27-7-1-2-8-27/h3-6,9-12,25H,1-2,7-8,13-14H2,(H,28,29)/p+1
InChIKeyKGHGUJMDVCUQEN-UHFFFAOYSA-O
MW424.45 g/mol
LogP2.40
Rot. Bonds8

About [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium

[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium (PubChem CID 143463660) has the molecular formula C23H23FN3O4+ and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium.

Molecular Properties

Compound Name[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium
PubChem CID143463660
Molecular FormulaC23H23FN3O4+
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium
SMILES[NH2+]=C(COc1cc(CN2CCCC2)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)21-12-22(31-26-21)20(25)14-30-19-10-15(9-17(11-19)23(28)29)13-27-7-1-2-8-27/h3-6,9-12,25H,1-2,7-8,13-14H2,(H,28,29)/p+1
InChIKeyKGHGUJMDVCUQEN-UHFFFAOYSA-O
XLogP2.40
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium 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 [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium?
The IUPAC name of [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium (CID 143463660) is [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium.
What is the SMILES notation for [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium?
The canonical SMILES for [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium is [NH2+]=C(COc1cc(CN2CCCC2)cc(C(=O)O)c1)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium?
The InChIKey is KGHGUJMDVCUQEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN3O4/c24-18-5-3-16(4-6-18)21-12-22(31-26-21)20(25)14-30-19-10-15(9-17(11-19)23(28)29)13-27-7-1-2-8-27/h3-6,9-12,25H,1-2,7-8,13-14H2,(H,28,29)/p+1.
What are the key properties of [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium?
[2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium has a molecular weight of 424.45 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-carboxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-1-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]ethylidene]azanium is sourced from PubChem (CID 143463660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).