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

C21H17N3O4 — CID 9011773

IUPAC(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-12-10-15(11-13-17)23-20(14-6-8-16(9-7-14)24(26)27)22-19-5-3-2-4-18(19)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1
InChIKeyYYOUVHIYZUWBAD-HXUWFJFHSA-N
MW375.38 g/mol
LogP4.37
Rot. Bonds4

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

(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9011773) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9011773
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17N3O4/c1-28-17-12-10-15(11-13-17)23-20(14-6-8-16(9-7-14)24(26)27)22-19-5-3-2-4-18(19)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1
InChIKeyYYOUVHIYZUWBAD-HXUWFJFHSA-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
(2R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1219427
(2S)-2-(4-hydroxy-3-nitrophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9011785
2-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 3117510
2-(4-ethylphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 2901716
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenyl]acetamide
CID 3988866
3-(4-bromophenyl)-2-(4-nitrophenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
CID 10005101
2-[4-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 25347550
(2S)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1009267
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 1131639
(2S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006434

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 9011773) is (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one is COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is YYOUVHIYZUWBAD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-17-12-10-15(11-13-17)23-20(14-6-8-16(9-7-14)24(26)27)22-19-5-3-2-4-18(19)21(23)25/h2-13,20,22H,1H3/t20-/m1/s1.
What are the key properties of (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2R)-3-(4-methoxyphenyl)-2-(4-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 (2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9011773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).