4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate

C22H18N3O5- — CID 9011814

IUPAC4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
SMILESCCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O5/c1-2-30-16-10-8-15(9-11-16)24-21(14-7-12-20(26)19(13-14)25(28)29)23-18-6-4-3-5-17(18)22(24)27/h3-13,21,23,26H,2H2,1H3/p-1/t21-/m0/s1
InChIKeyTWZXFMTWZNERBT-NRFANRHFSA-M
MW404.40 g/mol
LogP3.84
Rot. Bonds5

About 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate

4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate (PubChem CID 9011814) has the molecular formula C22H18N3O5- and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
PubChem CID9011814
Molecular FormulaC22H18N3O5-
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
SMILESCCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc([O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H19N3O5/c1-2-30-16-10-8-15(9-11-16)24-21(14-7-12-20(26)19(13-14)25(28)29)23-18-6-4-3-5-17(18)22(24)27/h3-13,21,23,26H,2H2,1H3/p-1/t21-/m0/s1
InChIKeyTWZXFMTWZNERBT-NRFANRHFSA-M
XLogP3.84
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
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

(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
(2R)-3-(4-ethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 9006701
2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
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
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977
(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
CID 52529927
(2R)-2-(2,3-dihydroxyphenyl)-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006631

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate?
The IUPAC name of 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate (CID 9011814) is 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate.
What is the SMILES notation for 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate?
The canonical SMILES for 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate is CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc([O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate?
The InChIKey is TWZXFMTWZNERBT-NRFANRHFSA-M. The full InChI is InChI=1S/C22H19N3O5/c1-2-30-16-10-8-15(9-11-16)24-21(14-7-12-20(26)19(13-14)25(28)29)23-18-6-4-3-5-17(18)22(24)27/h3-13,21,23,26H,2H2,1H3/p-1/t21-/m0/s1.
What are the key properties of 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate?
4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate has a molecular weight of 404.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate is sourced from PubChem (CID 9011814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).