[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol

C17H16O3 — CID 102082919

IUPAC[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol
SMILESC#Cc1cc(CO)c(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C17H16O3/c1-2-13-8-15(10-18)17(16(9-13)11-19)20-12-14-6-4-3-5-7-14/h1,3-9,18-19H,10-12H2
InChIKeyGNPPHZNVHXTONB-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.23
Rot. Bonds5

About [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol

[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol (PubChem CID 102082919) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol.

Molecular Properties

Compound Name[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol
PubChem CID102082919
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol
SMILESC#Cc1cc(CO)c(OCc2ccccc2)c(CO)c1
InChIInChI=1S/C17H16O3/c1-2-13-8-15(10-18)17(16(9-13)11-19)20-12-14-6-4-3-5-7-14/h1,3-9,18-19H,10-12H2
InChIKeyGNPPHZNVHXTONB-UHFFFAOYSA-N
XLogP2.23
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-[(2-tert-butylphenyl)iminomethyl]phenyl]methoxy]-5-ethynyl-3-(hydroxymethyl)phenyl]methanol
CID 102194175
(2-phenylmethoxy-3-pyridinyl)methanol
CID 59210835
(4,5-difluoro-2-phenylmethoxyphenyl)methanol
CID 130119023
2-phenylmethoxybenzene-1,3-diol
CID 15652625
(3-methyl-4-phenylmethoxyquinolin-2-yl)methanol
CID 68508380
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
(2,4-dichloro-5-phenylmethoxyphenyl)methanol
CID 57425039
1-bromo-3-ethynyl-5-(2-phenylmethoxyphenyl)benzene
CID 166643085
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
CID 123197121
CID 6334341
CID 6334341

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol?
The IUPAC name of [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol (CID 102082919) is [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol.
What is the SMILES notation for [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol?
The canonical SMILES for [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol is C#Cc1cc(CO)c(OCc2ccccc2)c(CO)c1.
What is the InChIKey of [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol?
The InChIKey is GNPPHZNVHXTONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-13-8-15(10-18)17(16(9-13)11-19)20-12-14-6-4-3-5-7-14/h1,3-9,18-19H,10-12H2.
What are the key properties of [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol?
[5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol has a molecular weight of 268.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethynyl-3-(hydroxymethyl)-2-phenylmethoxyphenyl]methanol is sourced from PubChem (CID 102082919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).