2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one

C22H17N3O5 — CID 135472158

IUPAC2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O5/c1-29-20-12-14(21-23-17-8-4-3-7-16(17)22(26)24-21)10-11-19(20)30-13-15-6-2-5-9-18(15)25(27)28/h2-12H,13H2,1H3,(H,23,24,26)
InChIKeyUBVYAHIQEWAGGH-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.09
Rot. Bonds6

About 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one

2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one (PubChem CID 135472158) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
PubChem CID135472158
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O5/c1-29-20-12-14(21-23-17-8-4-3-7-16(17)22(26)24-21)10-11-19(20)30-13-15-6-2-5-9-18(15)25(27)28/h2-12H,13H2,1H3,(H,23,24,26)
InChIKeyUBVYAHIQEWAGGH-UHFFFAOYSA-N
XLogP4.09
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.09
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'}

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Related Compounds

2-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551554
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-3H-quinazolin-4-one
CID 168551574
2-[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551916
2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551388
2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552193
2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 168552902
2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3H-quinazolin-4-one
CID 168552184
2-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-3H-quinazolin-4-one
CID 168551548
2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 168552478
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116
2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3H-quinazolin-4-one
CID 137085073

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one (CID 135472158) is 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one is COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
The InChIKey is UBVYAHIQEWAGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-29-20-12-14(21-23-17-8-4-3-7-16(17)22(26)24-21)10-11-19(20)30-13-15-6-2-5-9-18(15)25(27)28/h2-12H,13H2,1H3,(H,23,24,26).
What are the key properties of 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one?
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one has a molecular weight of 403.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135472158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).