4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

C21H19NO7 — CID 71753780

IUPAC4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
SMILESCOC(=O)CC(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C21H19NO7/c1-11-9-15(23)19(20(25)22-11)14(10-18(24)28-2)17-8-7-16(29-17)12-3-5-13(6-4-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25)
InChIKeyLUULUSZGAPNFFC-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.04
Rot. Bonds6

About 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid

4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (PubChem CID 71753780) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
PubChem CID71753780
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid
SMILESCOC(=O)CC(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)cc(C)[nH]c1=O
InChIInChI=1S/C21H19NO7/c1-11-9-15(23)19(20(25)22-11)14(10-18(24)28-2)17-8-7-16(29-17)12-3-5-13(6-4-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25)
InChIKeyLUULUSZGAPNFFC-UHFFFAOYSA-N
XLogP3.04
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid (CID 71753780) is 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is COC(=O)CC(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)cc(C)[nH]c1=O.
What is the InChIKey of 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?
The InChIKey is LUULUSZGAPNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c1-11-9-15(23)19(20(25)22-11)14(10-18(24)28-2)17-8-7-16(29-17)12-3-5-13(6-4-12)21(26)27/h3-9,14H,10H2,1-2H3,(H,26,27)(H2,22,23,25).
What are the key properties of 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid?
4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid has a molecular weight of 397.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-methoxy-3-oxopropyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 71753780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).