(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C22H19N3O5 — CID 9011815

IUPAC(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
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/t21-/m0/s1
InChIKeyTWZXFMTWZNERBT-NRFANRHFSA-N
MW405.41 g/mol
LogP4.47
Rot. Bonds5

About (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011815) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011815
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
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/t21-/m0/s1
InChIKeyTWZXFMTWZNERBT-NRFANRHFSA-N
XLogP4.47
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.47
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

4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
CID 9011814
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 26490904
2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
2-(4-hydroxy-3-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 42915125
(2R)-2-(2,3-dihydroxyphenyl)-3-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006631
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842
(2R)-3-(4-ethoxyphenyl)-2-pyridin-3-yl-1,2-dihydroquinazolin-4-one
CID 9006701
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9011815) is (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is TWZXFMTWZNERBT-NRFANRHFSA-N. 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/t21-/m0/s1.
What are the key properties of (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 405.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).