5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C27H27NO6 — CID 129027703

IUPAC5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCO[C@H]1COCC[C@H]1COc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=1S/C27H27NO6/c1-15-8-9-22(33-13-17-10-11-32-14-23(17)31-3)24-19(27(29)30)12-20(28-25(15)24)26-16(2)18-6-4-5-7-21(18)34-26/h4-9,12,17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t17-,23-/m0/s1
InChIKeyZLCSWMQUSZBVHA-SBUREZEXSA-N
MW461.51 g/mol
LogP5.39
Rot. Bonds6

About 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027703) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
PubChem CID129027703
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
SMILESCO[C@H]1COCC[C@H]1COc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=1S/C27H27NO6/c1-15-8-9-22(33-13-17-10-11-32-14-23(17)31-3)24-19(27(29)30)12-20(28-25(15)24)26-16(2)18-6-4-5-7-21(18)34-26/h4-9,12,17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t17-,23-/m0/s1
InChIKeyZLCSWMQUSZBVHA-SBUREZEXSA-N
XLogP5.39
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 129027703) is 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is CO[C@H]1COCC[C@H]1COc1ccc(C)c2nc(-c3oc4ccccc4c3C)cc(C(=O)O)c12.
What is the InChIKey of 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
The InChIKey is ZLCSWMQUSZBVHA-SBUREZEXSA-N. The full InChI is InChI=1S/C27H27NO6/c1-15-8-9-22(33-13-17-10-11-32-14-23(17)31-3)24-19(27(29)30)12-20(28-25(15)24)26-16(2)18-6-4-5-7-21(18)34-26/h4-9,12,17,23H,10-11,13-14H2,1-3H3,(H,29,30)/t17-,23-/m0/s1.
What are the key properties of 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?
5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 461.51 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S)-3-methoxyoxan-4-yl]methoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).