4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol

C19H20O2 — CID 4674155

IUPAC4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol
SMILESC#CC(O)(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C19H20O2/c1-5-19(20,18(2,3)4)15-11-13-17(14-12-15)21-16-9-7-6-8-10-16/h1,6-14,20H,2-4H3
InChIKeyZDTXNENPXAORHZ-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.35
Rot. Bonds3

About 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol

4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol (PubChem CID 4674155) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol
PubChem CID4674155
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol
SMILESC#CC(O)(c1ccc(Oc2ccccc2)cc1)C(C)(C)C
InChIInChI=1S/C19H20O2/c1-5-19(20,18(2,3)4)15-11-13-17(14-12-15)21-16-9-7-6-8-10-16/h1,6-14,20H,2-4H3
InChIKeyZDTXNENPXAORHZ-UHFFFAOYSA-N
XLogP4.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenoxybenzene;propane-2,2-diol
CID 174556232
1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
1-(4-carbazol-9-ylphenyl)-1-(4-phenoxyphenyl)prop-2-yn-1-ol
CID 170393359
1-(4-phenoxyphenyl)-1-(1H-pyrrol-2-yl)ethanol
CID 121226356
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium
CID 161258227
1,2-dimethyl-3-[2-(4-phenoxyphenyl)propan-2-yl]benzene
CID 19885717
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
[4-[chloro(diphenyl)methyl]phenoxy]cyclodecapentaene
CID 138738136
bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
CID 159085981
1-[chloro(diphenyl)methyl]-4-phenoxybenzene
CID 15182049
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol?
The IUPAC name of 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol (CID 4674155) is 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol?
The canonical SMILES for 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol is C#CC(O)(c1ccc(Oc2ccccc2)cc1)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol?
The InChIKey is ZDTXNENPXAORHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-5-19(20,18(2,3)4)15-11-13-17(14-12-15)21-16-9-7-6-8-10-16/h1,6-14,20H,2-4H3.
What are the key properties of 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol?
4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol has a molecular weight of 280.37 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(4-phenoxyphenyl)pent-1-yn-3-ol is sourced from PubChem (CID 4674155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).