3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid

C18H19NO5 — CID 70392813

IUPAC3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid
SMILESCc1cc(COc2ccc(C(=O)C(C)CC(=O)O)cc2)[nH]c(=O)c1
InChIInChI=1S/C18H19NO5/c1-11-7-14(19-16(20)8-11)10-24-15-5-3-13(4-6-15)18(23)12(2)9-17(21)22/h3-8,12H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBXVWJUCKHDYCHA-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.56
Rot. Bonds7

About 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid

3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid (PubChem CID 70392813) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid
PubChem CID70392813
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid
SMILESCc1cc(COc2ccc(C(=O)C(C)CC(=O)O)cc2)[nH]c(=O)c1
InChIInChI=1S/C18H19NO5/c1-11-7-14(19-16(20)8-11)10-24-15-5-3-13(4-6-15)18(23)12(2)9-17(21)22/h3-8,12H,9-10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyBXVWJUCKHDYCHA-UHFFFAOYSA-N
XLogP2.56
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid (CID 70392813) is 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid is Cc1cc(COc2ccc(C(=O)C(C)CC(=O)O)cc2)[nH]c(=O)c1.
What is the InChIKey of 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid?
The InChIKey is BXVWJUCKHDYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-11-7-14(19-16(20)8-11)10-24-15-5-3-13(4-6-15)18(23)12(2)9-17(21)22/h3-8,12H,9-10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid?
3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[(4-methyl-6-oxo-1H-pyridin-2-yl)methoxy]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 70392813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).