6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol

C21H21NO5 — CID 123241874

IUPAC6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(Oc3ccnc4ccccc34)c2)O1
InChIInChI=1S/C21H21NO5/c23-12-15-11-18(24)20(25)21(27-15)13-4-3-5-14(10-13)26-19-8-9-22-17-7-2-1-6-16(17)19/h1-10,15,18,20-21,23-25H,11-12H2
InChIKeyFLUGRSNXBVUPIJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.57
Rot. Bonds4

About 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol

6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol (PubChem CID 123241874) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol
PubChem CID123241874
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol
SMILESOCC1CC(O)C(O)C(c2cccc(Oc3ccnc4ccccc34)c2)O1
InChIInChI=1S/C21H21NO5/c23-12-15-11-18(24)20(25)21(27-15)13-4-3-5-14(10-13)26-19-8-9-22-17-7-2-1-6-16(17)19/h1-10,15,18,20-21,23-25H,11-12H2
InChIKeyFLUGRSNXBVUPIJ-UHFFFAOYSA-N
XLogP2.57
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol?
The IUPAC name of 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol (CID 123241874) is 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol.
What is the SMILES notation for 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol?
The canonical SMILES for 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol is OCC1CC(O)C(O)C(c2cccc(Oc3ccnc4ccccc34)c2)O1.
What is the InChIKey of 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol?
The InChIKey is FLUGRSNXBVUPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-12-15-11-18(24)20(25)21(27-15)13-4-3-5-14(10-13)26-19-8-9-22-17-7-2-1-6-16(17)19/h1-10,15,18,20-21,23-25H,11-12H2.
What are the key properties of 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol?
6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol has a molecular weight of 367.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(3-quinolin-4-yloxyphenyl)oxane-3,4-diol is sourced from PubChem (CID 123241874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).