2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

C23H18N2O6 — CID 17435535

IUPAC2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O6/c26-21(27)12-29-18-8-4-2-6-16(18)22-24-17-7-3-1-5-15(17)23(28)25(22)14-9-10-19-20(11-14)31-13-30-19/h1-11,22,24H,12-13H2,(H,26,27)
InChIKeyRYLQVXVASCJIAM-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid

2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (PubChem CID 17435535) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
PubChem CID17435535
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N2O6/c26-21(27)12-29-18-8-4-2-6-16(18)22-24-17-7-3-1-5-15(17)23(28)25(22)14-9-10-19-20(11-14)31-13-30-19/h1-11,22,24H,12-13H2,(H,26,27)
InChIKeyRYLQVXVASCJIAM-UHFFFAOYSA-N
XLogP3.65
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid (CID 17435535) is 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1C1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
The InChIKey is RYLQVXVASCJIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c26-21(27)12-29-18-8-4-2-6-16(18)22-24-17-7-3-1-5-15(17)23(28)25(22)14-9-10-19-20(11-14)31-13-30-19/h1-11,22,24H,12-13H2,(H,26,27).
What are the key properties of 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid?
2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid has a molecular weight of 418.41 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 17435535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).