3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H18N4O5 — CID 4280713

IUPAC3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C23H18N4O5/c1-15-5-4-6-16(11-15)14-32-21-10-9-18(27(30)31)12-17(21)13-24-26-22(28)19-7-2-3-8-20(19)25-23(26)29/h2-13H,14H2,1H3,(H,25,29)
InChIKeyJIZXYJGTQKGDGY-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.37
Rot. Bonds6

About 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 4280713) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID4280713
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESCc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)c1
InChIInChI=1S/C23H18N4O5/c1-15-5-4-6-16(11-15)14-32-21-10-9-18(27(30)31)12-17(21)13-24-26-22(28)19-7-2-3-8-20(19)25-23(26)29/h2-13H,14H2,1H3,(H,25,29)
InChIKeyJIZXYJGTQKGDGY-UHFFFAOYSA-N
XLogP3.37
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 3993496
3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284
3-[[5-nitro-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4568883
propan-2-yl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 4264638
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
3-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3898783
3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3957554
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
3-[[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407396
3-[[3-bromo-5-chloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3420611
6-bromo-3-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 4280713) is 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is Cc1cccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(=O)[nH]c3ccccc3c2=O)c1.
What is the InChIKey of 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is JIZXYJGTQKGDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-15-5-4-6-16(11-15)14-32-21-10-9-18(27(30)31)12-17(21)13-24-26-22(28)19-7-2-3-8-20(19)25-23(26)29/h2-13H,14H2,1H3,(H,25,29).
What are the key properties of 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 430.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 4280713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).