1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid

C18H15NO5 — CID 170503816

IUPAC1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(-c2ccc(-c3ccc(CO)o3)cc2)c(=O)c1C(=O)O
InChIInChI=1S/C18H15NO5/c1-11-8-9-19(17(21)16(11)18(22)23)13-4-2-12(3-5-13)15-7-6-14(10-20)24-15/h2-9,20H,10H2,1H3,(H,22,23)
InChIKeyPXCRJJXUMHXKQQ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.60
Rot. Bonds4

About 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid

1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid (PubChem CID 170503816) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid
PubChem CID170503816
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid
SMILESCc1ccn(-c2ccc(-c3ccc(CO)o3)cc2)c(=O)c1C(=O)O
InChIInChI=1S/C18H15NO5/c1-11-8-9-19(17(21)16(11)18(22)23)13-4-2-12(3-5-13)15-7-6-14(10-20)24-15/h2-9,20H,10H2,1H3,(H,22,23)
InChIKeyPXCRJJXUMHXKQQ-UHFFFAOYSA-N
XLogP2.60
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid (CID 170503816) is 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid is Cc1ccn(-c2ccc(-c3ccc(CO)o3)cc2)c(=O)c1C(=O)O.
What is the InChIKey of 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
The InChIKey is PXCRJJXUMHXKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11-8-9-19(17(21)16(11)18(22)23)13-4-2-12(3-5-13)15-7-6-14(10-20)24-15/h2-9,20H,10H2,1H3,(H,22,23).
What are the key properties of 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid?
1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid has a molecular weight of 325.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-methyl-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170503816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).