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

C21H17N3O4 — CID 9011931

IUPAC(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O4/c1-28-19-12-5-4-11-18(19)23-20(14-7-6-8-15(13-14)24(26)27)22-17-10-3-2-9-16(17)21(23)25/h2-13,20,22H,1H3/t20-/m0/s1
InChIKeyQPXXUMHOOFHFLF-FQEVSTJZSA-N
MW375.38 g/mol
LogP4.37
Rot. Bonds4

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

(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011931) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011931
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O4/c1-28-19-12-5-4-11-18(19)23-20(14-7-6-8-15(13-14)24(26)27)22-17-10-3-2-9-16(17)21(23)25/h2-13,20,22H,1H3/t20-/m0/s1
InChIKeyQPXXUMHOOFHFLF-FQEVSTJZSA-N
XLogP4.37
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.37
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

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
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
(2S)-2-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007508
(2R)-2-(3-hydroxy-4-methoxyphenyl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007456
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9328285
(2R)-2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1302513
2-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2962498
(2S)-3-(2-methoxyphenyl)-2-(2,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007459
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9011931) is (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QPXXUMHOOFHFLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-19-12-5-4-11-18(19)23-20(14-7-6-8-15(13-14)24(26)27)22-17-10-3-2-9-16(17)21(23)25/h2-13,20,22H,1H3/t20-/m0/s1.
What are the key properties of (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 375.38 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).