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

C21H20ClN3O6 — CID 73051746

IUPAC2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-12-2-4-14(8-15(12)22)31-17-5-3-13(9-23-17)11-25-7-6-16(26)19(21(25)30)20(29)24-10-18(27)28/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyMFMCBUIVRUTINX-UHFFFAOYSA-N
MW445.86 g/mol
LogP2.58
Rot. Bonds7

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

2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73051746) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73051746
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1Cl
InChIInChI=1S/C21H20ClN3O6/c1-12-2-4-14(8-15(12)22)31-17-5-3-13(9-23-17)11-25-7-6-16(26)19(21(25)30)20(29)24-10-18(27)28/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,24,29)(H,27,28)
InChIKeyMFMCBUIVRUTINX-UHFFFAOYSA-N
XLogP2.58
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73051746) is 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1Cl.
What is the InChIKey of 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is MFMCBUIVRUTINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-12-2-4-14(8-15(12)22)31-17-5-3-13(9-23-17)11-25-7-6-16(26)19(21(25)30)20(29)24-10-18(27)28/h2-5,8-9,26H,6-7,10-11H2,1H3,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 445.86 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[6-(3-chloro-4-methylphenoxy)-3-pyridinyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73051746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).