2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H19FN2O6 — CID 73053016

IUPAC2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C21H19FN2O6/c22-14-2-1-3-16(10-14)30-15-6-4-13(5-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-7,10,25H,8-9,11-12H2,(H,23,28)(H,26,27)
InChIKeyIFEBHUPEPZTVSO-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.36
Rot. Bonds7

About 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73053016) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73053016
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Name2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(F)c3)cc2)C1=O
InChIInChI=1S/C21H19FN2O6/c22-14-2-1-3-16(10-14)30-15-6-4-13(5-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-7,10,25H,8-9,11-12H2,(H,23,28)(H,26,27)
InChIKeyIFEBHUPEPZTVSO-UHFFFAOYSA-N
XLogP2.36
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73053016) is 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3cccc(F)c3)cc2)C1=O.
What is the InChIKey of 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is IFEBHUPEPZTVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6/c22-14-2-1-3-16(10-14)30-15-6-4-13(5-7-15)12-24-9-8-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-7,10,25H,8-9,11-12H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 414.39 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73053016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).