2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

C21H25NO7 — CID 146282689

IUPAC2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSEKXIHCCCLEDR-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.38
Rot. Bonds8

About 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid

2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (PubChem CID 146282689) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.

Molecular Properties

Compound Name2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
PubChem CID146282689
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid
SMILESCOCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyNSEKXIHCCCLEDR-UHFFFAOYSA-N
XLogP2.38
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The IUPAC name of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid (CID 146282689) is 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid.
What is the SMILES notation for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The canonical SMILES for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is COCn1cccc(-c2ccc(CC(OC(C)(C)C)(C(=O)O)C(=O)O)cc2)c1=O.
What is the InChIKey of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
The InChIKey is NSEKXIHCCCLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-20(2,3)29-21(18(24)25,19(26)27)12-14-7-9-15(10-8-14)16-6-5-11-22(13-28-4)17(16)23/h5-11H,12-13H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid?
2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid has a molecular weight of 403.43 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(methoxymethyl)-2-oxo-3-pyridinyl]phenyl]methyl]-2-[(2-methylpropan-2-yl)oxy]propanedioic acid is sourced from PubChem (CID 146282689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).