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

C21H19ClN2O6 — CID 73053019

IUPAC2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C21H19ClN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-24-10-9-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-8,25H,9-12H2,(H,23,28)(H,26,27)
InChIKeyQSRZXEHECXXXOQ-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.88
Rot. Bonds7

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

2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73053019) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73053019
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C21H19ClN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-24-10-9-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-8,25H,9-12H2,(H,23,28)(H,26,27)
InChIKeyQSRZXEHECXXXOQ-UHFFFAOYSA-N
XLogP2.88
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[1-[[4-(2-Fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053164
2-[[4-Hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053305
1-[[4-(4-Chlorophenoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 46872625
2-[[4-Hydroxy-1-[[4-(4-methylphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73052704
2-[[1-[[4-(3,4-Dimethylphenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73051913
2-[[4-Hydroxy-6-oxo-1-[(4-phenoxyphenyl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73052700
2-[[4-Hydroxy-1-[[4-(3-methylphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053015
2-[[1-[[4-(3-Fluorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053016
2-[[4-Hydroxy-1-[[4-(2-methylphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 73053165
N-[[4-(3,4-dichlorophenoxy)phenyl]methyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 90330590
2-[[4-[(3-Chlorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 10757001
2-[[4-Hydroxy-6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176838

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73053019) is 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[4-(4-chlorophenoxy)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(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is QSRZXEHECXXXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c22-14-3-7-16(8-4-14)30-15-5-1-13(2-6-15)12-24-10-9-17(25)19(21(24)29)20(28)23-11-18(26)27/h1-8,25H,9-12H2,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 430.84 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(4-chlorophenoxy)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73053019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).