3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione

C22H17N3O5 — CID 46247353

IUPAC3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C22H17N3O5/c1-30-18-11-9-16(10-12-18)24-21(26)19-7-2-3-8-20(19)23(22(24)27)14-15-5-4-6-17(13-15)25(28)29/h2-13H,14H2,1H3
InChIKeyILWNPYHDYKKHRY-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.12
Rot. Bonds5

About 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione

3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione (PubChem CID 46247353) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
PubChem CID46247353
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
SMILESCOc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C22H17N3O5/c1-30-18-11-9-16(10-12-18)24-21(26)19-7-2-3-8-20(19)23(22(24)27)14-15-5-4-6-17(13-15)25(28)29/h2-13H,14H2,1H3
InChIKeyILWNPYHDYKKHRY-UHFFFAOYSA-N
XLogP3.12
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione (CID 46247353) is 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione is COc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione?
The InChIKey is ILWNPYHDYKKHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-30-18-11-9-16(10-12-18)24-21(26)19-7-2-3-8-20(19)23(22(24)27)14-15-5-4-6-17(13-15)25(28)29/h2-13H,14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione?
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 403.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 46247353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).