2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid

C20H20N2O3 — CID 139597870

IUPAC2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCOc2ncnc3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,19(23)24)15-9-7-14(8-10-15)11-12-25-18-16-5-3-4-6-17(16)21-13-22-18/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyXPPHLZIVNTXKHZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.61
Rot. Bonds6

About 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid

2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid (PubChem CID 139597870) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid
PubChem CID139597870
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(CCOc2ncnc3ccccc23)cc1
InChIInChI=1S/C20H20N2O3/c1-20(2,19(23)24)15-9-7-14(8-10-15)11-12-25-18-16-5-3-4-6-17(16)21-13-22-18/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyXPPHLZIVNTXKHZ-UHFFFAOYSA-N
XLogP3.61
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid (CID 139597870) is 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(CCOc2ncnc3ccccc23)cc1.
What is the InChIKey of 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid?
The InChIKey is XPPHLZIVNTXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20(2,19(23)24)15-9-7-14(8-10-15)11-12-25-18-16-5-3-4-6-17(16)21-13-22-18/h3-10,13H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid?
2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(2-quinazolin-4-yloxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 139597870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).