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

C21H17N3O5 — CID 9011785

IUPAC(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N3O5/c1-29-15-9-7-14(8-10-15)23-20(13-6-11-19(25)18(12-13)24(27)28)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,25H,1H3/t20-/m0/s1
InChIKeyZRFBWQLHQXLVFG-FQEVSTJZSA-N
MW391.38 g/mol
LogP4.08
Rot. Bonds4

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

(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011785) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011785
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H17N3O5/c1-29-15-9-7-14(8-10-15)23-20(13-6-11-19(25)18(12-13)24(27)28)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,25H,1H3/t20-/m0/s1
InChIKeyZRFBWQLHQXLVFG-FQEVSTJZSA-N
XLogP4.08
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.08
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

(2S)-3-(4-ethoxyphenyl)-2-(4-hydroxy-3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011815
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-methyl-1,2-dihydroquinazolin-4-one
CID 26490904
4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
CID 9011814
(2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006434
(2S)-3-(3-methoxyphenyl)-2-[4-(methylamino)-3-nitrophenyl]-1,2-dihydroquinazolin-4-one
CID 52529927
2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3846487
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
(2R)-2-(4-chloro-3-nitrophenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9011842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 9011785) is (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is ZRFBWQLHQXLVFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-29-15-9-7-14(8-10-15)23-20(13-6-11-19(25)18(12-13)24(27)28)22-17-5-3-2-4-16(17)21(23)26/h2-12,20,22,25H,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 391.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).