(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one

C23H19N3O4 — CID 9011771

IUPAC(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O4/c1-30-18-13-11-17(12-14-18)25-22(24-20-8-4-3-7-19(20)23(25)27)15-10-16-6-2-5-9-21(16)26(28)29/h2-15,22,24H,1H3/b15-10+/t22-/m0/s1
InChIKeyJGOBKKAZJOGBLW-NCSHYYEOSA-N
MW401.42 g/mol
LogP4.72
Rot. Bonds5

About (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9011771) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9011771
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H19N3O4/c1-30-18-13-11-17(12-14-18)25-22(24-20-8-4-3-7-19(20)23(25)27)15-10-16-6-2-5-9-21(16)26(28)29/h2-15,22,24H,1H3/b15-10+/t22-/m0/s1
InChIKeyJGOBKKAZJOGBLW-NCSHYYEOSA-N
XLogP4.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
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
6-[(E)-2-(2-nitrophenyl)ethenyl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135676290
1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1353232
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
(2R)-3-(2,4-dimethoxyphenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29217332
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
(2R)-3-(4-fluorophenyl)-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011901
(2S)-2-(furan-2-yl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006450
(2R)-3-(4-methoxyphenyl)-2-(1H-pyrazol-5-yl)-1,2-dihydroquinazolin-4-one
CID 95308249

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one (CID 9011771) is (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@@H]2/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is JGOBKKAZJOGBLW-NCSHYYEOSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-30-18-13-11-17(12-14-18)25-22(24-20-8-4-3-7-19(20)23(25)27)15-10-16-6-2-5-9-21(16)26(28)29/h2-15,22,24H,1H3/b15-10+/t22-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 401.42 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-2-[(E)-2-(2-nitrophenyl)ethenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).