2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid

C20H20N2O6 — CID 3068394

IUPAC2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-11(20(24)25)22-18(21-14-8-6-5-7-13(14)19(22)23)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11H,1-4H3,(H,24,25)
InChIKeyGVIKEMGNQFXRJV-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid

2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid (PubChem CID 3068394) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid
PubChem CID3068394
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)n2C(C)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6/c1-11(20(24)25)22-18(21-14-8-6-5-7-13(14)19(22)23)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11H,1-4H3,(H,24,25)
InChIKeyGVIKEMGNQFXRJV-UHFFFAOYSA-N
XLogP2.73
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid?
The IUPAC name of 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid (CID 3068394) is 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid.
What is the SMILES notation for 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid?
The canonical SMILES for 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid is COc1cc(-c2nc3ccccc3c(=O)n2C(C)C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid?
The InChIKey is GVIKEMGNQFXRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-11(20(24)25)22-18(21-14-8-6-5-7-13(14)19(22)23)12-9-15(26-2)17(28-4)16(10-12)27-3/h5-11H,1-4H3,(H,24,25).
What are the key properties of 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid?
2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-(3,4,5-trimethoxyphenyl)quinazolin-3-yl]propanoic acid is sourced from PubChem (CID 3068394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).