2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid

C29H30O4 — CID 11995778

IUPAC2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C#CC(O)(CCc2ccccc2)CCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H30O4/c1-28(2,27(30)31)33-26-15-13-25(14-16-26)19-22-29(32,20-17-23-9-5-3-6-10-23)21-18-24-11-7-4-8-12-24/h3-16,32H,17-18,20-21H2,1-2H3,(H,30,31)
InChIKeyWHDGVXRAZGLUGW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.28
Rot. Bonds9

About 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid (PubChem CID 11995778) has the molecular formula C29H30O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid
PubChem CID11995778
Molecular FormulaC29H30O4
Molecular Weight442.56 g/mol
Exact Mass442.21
IUPAC Name2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(C#CC(O)(CCc2ccccc2)CCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C29H30O4/c1-28(2,27(30)31)33-26-15-13-25(14-16-26)19-22-29(32,20-17-23-9-5-3-6-10-23)21-18-24-11-7-4-8-12-24/h3-16,32H,17-18,20-21H2,1-2H3,(H,30,31)
InChIKeyWHDGVXRAZGLUGW-UHFFFAOYSA-N
XLogP5.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.28
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-methyl-2-[4-[(Z)-5-phenyl-3-(2-phenylethyl)pent-3-en-1-ynyl]phenoxy]propanoic acid
CID 143282503
1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol
CID 102229133
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 155554421
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
2-[4-(2-bromo-1-phenylethyl)phenoxy]-2-methylpropanoic acid
CID 68886637
[4-[3-(benzylamino)-3-methylbut-1-ynyl]phenyl] acetate
CID 102173803
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-(3-phenoxypropanoyl)phenoxy]propanoic acid
CID 54413560
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid (CID 11995778) is 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(C#CC(O)(CCc2ccccc2)CCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is WHDGVXRAZGLUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O4/c1-28(2,27(30)31)33-26-15-13-25(14-16-26)19-22-29(32,20-17-23-9-5-3-6-10-23)21-18-24-11-7-4-8-12-24/h3-16,32H,17-18,20-21H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 442.56 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11995778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).