3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

C31H21N3O5 — CID 126303593

IUPAC3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H21N3O5/c35-31-24-9-2-3-10-25(24)33-30(29-16-22-7-1-4-11-26(22)39-29)34(31)32-17-20-6-5-8-23(14-20)36-18-21-12-13-27-28(15-21)38-19-37-27/h1-17H,18-19H2
InChIKeyWQIQEBPDJLHTCG-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.00
Rot. Bonds6

About 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one

3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126303593) has the molecular formula C31H21N3O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126303593
Molecular FormulaC31H21N3O5
Molecular Weight515.53 g/mol
Exact Mass515.15
IUPAC Name3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C31H21N3O5/c35-31-24-9-2-3-10-25(24)33-30(29-16-22-7-1-4-11-26(22)39-29)34(31)32-17-20-6-5-8-23(14-20)36-18-21-12-13-27-28(15-21)38-19-37-27/h1-17H,18-19H2
InChIKeyWQIQEBPDJLHTCG-UHFFFAOYSA-N
XLogP6.00
TPSA88.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromophenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126284882
2-(1-benzofuran-2-yl)-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313831
2-(1-benzofuran-2-yl)-3-[[3-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126308764
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126305789
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126303140
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126285603
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126295068
2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126296537
2-(1-benzofuran-2-yl)-3-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126287877
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126313800
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-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126301160

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one (CID 126303593) is 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is WQIQEBPDJLHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O5/c35-31-24-9-2-3-10-25(24)33-30(29-16-22-7-1-4-11-26(22)39-29)34(31)32-17-20-6-5-8-23(14-20)36-18-21-12-13-27-28(15-21)38-19-37-27/h1-17H,18-19H2.
What are the key properties of 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one?
3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 515.53 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126303593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).