2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one

C23H19N3O5 — CID 168551554

IUPAC2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O5/c1-14-7-9-19(26(28)29)21(11-14)31-13-16-12-15(8-10-20(16)30-2)22-24-18-6-4-3-5-17(18)23(27)25-22/h3-12H,13H2,1-2H3,(H,24,25,27)
InChIKeyCWWVYNRJTRQQIY-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.39
Rot. Bonds6

About 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one

2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one (PubChem CID 168551554) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
PubChem CID168551554
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O5/c1-14-7-9-19(26(28)29)21(11-14)31-13-16-12-15(8-10-20(16)30-2)22-24-18-6-4-3-5-17(18)23(27)25-22/h3-12H,13H2,1-2H3,(H,24,25,27)
InChIKeyCWWVYNRJTRQQIY-UHFFFAOYSA-N
XLogP4.39
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
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'}

Analyze 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551548
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-3H-quinazolin-4-one
CID 168551682
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 168552902
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
2-[3-[(3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1H-benzimidazole
CID 168555101
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one (CID 168551554) is 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one is COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1COc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one?
The InChIKey is CWWVYNRJTRQQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14-7-9-19(26(28)29)21(11-14)31-13-16-12-15(8-10-20(16)30-2)22-24-18-6-4-3-5-17(18)23(27)25-22/h3-12H,13H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one?
2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one has a molecular weight of 417.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).