4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile

C19H19NO5 — CID 123538014

IUPAC4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(C3OC(CO)CC(O)C3O)c2)cc1
InChIInChI=1S/C19H19NO5/c20-10-12-4-6-14(7-5-12)24-15-3-1-2-13(8-15)19-18(23)17(22)9-16(11-21)25-19/h1-8,16-19,21-23H,9,11H2
InChIKeyGIBAGWVMVYXLRF-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.89
Rot. Bonds4

About 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile

4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile (PubChem CID 123538014) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile
PubChem CID123538014
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc(C3OC(CO)CC(O)C3O)c2)cc1
InChIInChI=1S/C19H19NO5/c20-10-12-4-6-14(7-5-12)24-15-3-1-2-13(8-15)19-18(23)17(22)9-16(11-21)25-19/h1-8,16-19,21-23H,9,11H2
InChIKeyGIBAGWVMVYXLRF-UHFFFAOYSA-N
XLogP1.89
TPSA102.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile (CID 123538014) is 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile is N#Cc1ccc(Oc2cccc(C3OC(CO)CC(O)C3O)c2)cc1.
What is the InChIKey of 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile?
The InChIKey is GIBAGWVMVYXLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c20-10-12-4-6-14(7-5-12)24-15-3-1-2-13(8-15)19-18(23)17(22)9-16(11-21)25-19/h1-8,16-19,21-23H,9,11H2.
What are the key properties of 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile?
4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile has a molecular weight of 341.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 123538014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).