2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol

C21H22O4 — CID 143070264

IUPAC2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
SMILESC#Cc1ccc(Cc2ccccc2OC2CC(O)CC(CO)O2)cc1
InChIInChI=1S/C21H22O4/c1-2-15-7-9-16(10-8-15)11-17-5-3-4-6-20(17)25-21-13-18(23)12-19(14-22)24-21/h1,3-10,18-19,21-23H,11-14H2
InChIKeyFOKFUJXEKYFBHA-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol

2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143070264) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143070264
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol
SMILESC#Cc1ccc(Cc2ccccc2OC2CC(O)CC(CO)O2)cc1
InChIInChI=1S/C21H22O4/c1-2-15-7-9-16(10-8-15)11-17-5-3-4-6-20(17)25-21-13-18(23)12-19(14-22)24-21/h1,3-10,18-19,21-23H,11-14H2
InChIKeyFOKFUJXEKYFBHA-UHFFFAOYSA-N
XLogP2.50
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl [6-[2-[(4-ethylphenyl)methyl]phenoxy]-4-hydroxyoxan-2-yl]methyl carbonate
CID 142133451
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
CID 123853344
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
ethyl 2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 123138168
(2S)-2-(hydroxymethyl)-6-[2-[(4-sulfanylphenyl)methyl]thiophen-3-yl]oxyoxan-4-ol
CID 167231249
butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726294
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
6-[2-(4-ethynylphenyl)ethoxy]oxane-2,4-diol
CID 170073111
2-[(2E,4E)-5-chloro-4-[(4-ethynylphenyl)methyl]hepta-2,4,6-trien-2-yl]-6-(hydroxymethyl)oxan-4-ol
CID 143162307
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]methyl]phenoxy]oxane-3,4,5-triol
CID 10181087
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol (CID 143070264) is 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol is C#Cc1ccc(Cc2ccccc2OC2CC(O)CC(CO)O2)cc1.
What is the InChIKey of 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is FOKFUJXEKYFBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-15-7-9-16(10-8-15)11-17-5-3-4-6-20(17)25-21-13-18(23)12-19(14-22)24-21/h1,3-10,18-19,21-23H,11-14H2.
What are the key properties of 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol?
2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 338.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethynylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143070264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).