potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate

C26H20KNO6 — CID 23686951

IUPACpotassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate
SMILESCOc1ccc(Cn2c(C(=O)[O-])c(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1.[K+]
InChIInChI=1S/C26H21NO6.K/c1-31-18-9-6-16(7-10-18)14-27-21-5-3-2-4-19(21)25(28)20(24(27)26(29)30)12-17-8-11-22-23(13-17)33-15-32-22;/h2-11,13H,12,14-15H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyWXYKBZMEYNGAAU-UHFFFAOYSA-M
MW481.55 g/mol
LogP-0.25
Rot. Bonds6

About potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate

potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate (PubChem CID 23686951) has the molecular formula C26H20KNO6 and a molecular weight of 481.55 g/mol. Its IUPAC name is potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate.

Molecular Properties

Compound Namepotassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate
PubChem CID23686951
Molecular FormulaC26H20KNO6
Molecular Weight481.55 g/mol
Exact Mass481.09
IUPAC Namepotassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate
SMILESCOc1ccc(Cn2c(C(=O)[O-])c(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1.[K+]
InChIInChI=1S/C26H21NO6.K/c1-31-18-9-6-16(7-10-18)14-27-21-5-3-2-4-19(21)25(28)20(24(27)26(29)30)12-17-8-11-22-23(13-17)33-15-32-22;/h2-11,13H,12,14-15H2,1H3,(H,29,30);/q;+1/p-1
InChIKeyWXYKBZMEYNGAAU-UHFFFAOYSA-M
XLogP-0.25
TPSA89.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate?
The IUPAC name of potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate (CID 23686951) is potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate.
What is the SMILES notation for potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate?
The canonical SMILES for potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate is COc1ccc(Cn2c(C(=O)[O-])c(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1.[K+].
What is the InChIKey of potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate?
The InChIKey is WXYKBZMEYNGAAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21NO6.K/c1-31-18-9-6-16(7-10-18)14-27-21-5-3-2-4-19(21)25(28)20(24(27)26(29)30)12-17-8-11-22-23(13-17)33-15-32-22;/h2-11,13H,12,14-15H2,1H3,(H,29,30);/q;+1/p-1.
What are the key properties of potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate?
potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate has a molecular weight of 481.55 g/mol, XLogP of -0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-2-carboxylate is sourced from PubChem (CID 23686951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).