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

C22H17N3O6 — CID 40788977

IUPAC2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N3O6/c26-20(27)13-31-17-10-8-15(9-11-17)24-21(14-4-3-5-16(12-14)25(29)30)23-19-7-2-1-6-18(19)22(24)28/h1-12,21,23H,13H2,(H,26,27)/t21-/m0/s1
InChIKeyXPOZMZORTHEJDV-NRFANRHFSA-N
MW419.39 g/mol
LogP3.83
Rot. Bonds6

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

2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid (PubChem CID 40788977) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
PubChem CID40788977
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H17N3O6/c26-20(27)13-31-17-10-8-15(9-11-17)24-21(14-4-3-5-16(12-14)25(29)30)23-19-7-2-1-6-18(19)22(24)28/h1-12,21,23H,13H2,(H,26,27)/t21-/m0/s1
InChIKeyXPOZMZORTHEJDV-NRFANRHFSA-N
XLogP3.83
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
(2R)-3-(4-morpholin-4-ylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064449
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
CID 9007176
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
CID 9011814

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid (CID 40788977) is 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid?
The InChIKey is XPOZMZORTHEJDV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17N3O6/c26-20(27)13-31-17-10-8-15(9-11-17)24-21(14-4-3-5-16(12-14)25(29)30)23-19-7-2-1-6-18(19)22(24)28/h1-12,21,23H,13H2,(H,26,27)/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid?
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid has a molecular weight of 419.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 40788977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).