4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid

C20H13ClF2N2O4 — CID 118548571

IUPAC4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-])Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)
InChIKeyCXXYYWYZQYNKRT-UHFFFAOYSA-N
MW418.78 g/mol
LogP3.80
Rot. Bonds5

About 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid

4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid (PubChem CID 118548571) has the molecular formula C20H13ClF2N2O4 and a molecular weight of 418.78 g/mol. Its IUPAC name is 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid
PubChem CID118548571
Molecular FormulaC20H13ClF2N2O4
Molecular Weight418.78 g/mol
Exact Mass418.05
IUPAC Name4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-])Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)
InChIKeyCXXYYWYZQYNKRT-UHFFFAOYSA-N
XLogP3.80
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid (CID 118548571) is 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid is O=C(Cc1ccc(-c2c(F)ccc(Cl)c2F)c[n+]1[O-])Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
The InChIKey is CXXYYWYZQYNKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid?
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid has a molecular weight of 418.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 118548571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).