3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H18N4O6 — CID 3898783

IUPAC3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O6/c1-32-20-8-4-5-16(21(20)33-14-15-9-11-17(12-10-15)27(30)31)13-24-26-22(28)18-6-2-3-7-19(18)25-23(26)29/h2-13H,14H2,1H3,(H,25,29)
InChIKeyFOEOPDMCFDFQMA-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.07
Rot. Bonds7

About 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3898783) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3898783
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Name3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCOc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O6/c1-32-20-8-4-5-16(21(20)33-14-15-9-11-17(12-10-15)27(30)31)13-24-26-22(28)18-6-2-3-7-19(18)25-23(26)29/h2-13H,14H2,1H3,(H,25,29)
InChIKeyFOEOPDMCFDFQMA-UHFFFAOYSA-N
XLogP3.07
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 5213660
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3472035
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3918389
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 3622589
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3898783) is 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is FOEOPDMCFDFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-32-20-8-4-5-16(21(20)33-14-15-9-11-17(12-10-15)27(30)31)13-24-26-22(28)18-6-2-3-7-19(18)25-23(26)29/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 446.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3898783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).