3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H16ClN3O5 — CID 3873184

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H16ClN3O5/c24-16-6-8-19(30-12-14-5-7-20-21(9-14)32-13-31-20)15(10-16)11-25-27-22(28)17-3-1-2-4-18(17)26-23(27)29/h1-11H,12-13H2,(H,26,29)
InChIKeyYWAFRMIIFSLLPS-UHFFFAOYSA-N
MW449.85 g/mol
LogP3.53
Rot. Bonds5

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 3873184) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID3873184
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H16ClN3O5/c24-16-6-8-19(30-12-14-5-7-20-21(9-14)32-13-31-20)15(10-16)11-25-27-22(28)17-3-1-2-4-18(17)26-23(27)29/h1-11H,12-13H2,(H,26,29)
InChIKeyYWAFRMIIFSLLPS-UHFFFAOYSA-N
XLogP3.53
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126355917
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3883232
3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3886355
3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3707913
3-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126367803
3-[[2-[(2,4-dichlorophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4558111
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4280713
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
3-[[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126299791
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-2-(5-chloro-1-benzofuran-2-yl)quinazolin-4-one
CID 126301010
3-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126359501

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 3873184) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)ccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is YWAFRMIIFSLLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c24-16-6-8-19(30-12-14-5-7-20-21(9-14)32-13-31-20)15(10-16)11-25-27-22(28)17-3-1-2-4-18(17)26-23(27)29/h1-11H,12-13H2,(H,26,29).
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione?
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 449.85 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 3873184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).