[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

C21H23FO2 — CID 175927723

IUPAC[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
SMILESC#CCC(C)(C)Cc1cc(CO)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C21H23FO2/c1-5-10-21(2,3)13-16-11-15(14-23)6-8-18(16)19-12-17(24-4)7-9-20(19)22/h1,6-9,11-12,23H,10,13-14H2,2-4H3
InChIKeyVEJMZECSBFPPGK-UHFFFAOYSA-N
MW326.41 g/mol
LogP4.59
Rot. Bonds6

About [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (PubChem CID 175927723) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.

Molecular Properties

Compound Name[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
PubChem CID175927723
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
SMILESC#CCC(C)(C)Cc1cc(CO)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C21H23FO2/c1-5-10-21(2,3)13-16-11-15(14-23)6-8-18(16)19-12-17(24-4)7-9-20(19)22/h1,6-9,11-12,23H,10,13-14H2,2-4H3
InChIKeyVEJMZECSBFPPGK-UHFFFAOYSA-N
XLogP4.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The IUPAC name of [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (CID 175927723) is [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.
What is the SMILES notation for [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The canonical SMILES for [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is C#CCC(C)(C)Cc1cc(CO)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
The InChIKey is VEJMZECSBFPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-5-10-21(2,3)13-16-11-15(14-23)6-8-18(16)19-12-17(24-4)7-9-20(19)22/h1,6-9,11-12,23H,10,13-14H2,2-4H3.
What are the key properties of [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?
[3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol has a molecular weight of 326.41 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpent-4-ynyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is sourced from PubChem (CID 175927723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).