4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid

C20H14F2N2O4 — CID 24746459

IUPAC4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C20H14F2N2O4/c1-10-8-11(20(26)27)2-4-13(10)18-17(23)15(6-7-24(18)28)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3,(H,26,27)
InChIKeyFBLRBRVZJZQKIQ-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.09
Rot. Bonds4

About 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid

4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid (PubChem CID 24746459) has the molecular formula C20H14F2N2O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid
PubChem CID24746459
Molecular FormulaC20H14F2N2O4
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C20H14F2N2O4/c1-10-8-11(20(26)27)2-4-13(10)18-17(23)15(6-7-24(18)28)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3,(H,26,27)
InChIKeyFBLRBRVZJZQKIQ-UHFFFAOYSA-N
XLogP3.09
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid (CID 24746459) is 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid?
The InChIKey is FBLRBRVZJZQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4/c1-10-8-11(20(26)27)2-4-13(10)18-17(23)15(6-7-24(18)28)19(25)14-5-3-12(21)9-16(14)22/h2-9H,23H2,1H3,(H,26,27).
What are the key properties of 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid?
4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid has a molecular weight of 384.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2,4-difluorobenzoyl)-1-oxidopyridin-1-ium-2-yl]-3-methylbenzoic acid is sourced from PubChem (CID 24746459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).