3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

C30H22BrN3O5 — CID 126408857

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H22BrN3O5/c1-36-27-15-20(13-23(31)28(27)37-17-19-11-12-25-26(14-19)39-18-38-25)16-32-34-29(21-7-3-2-4-8-21)33-24-10-6-5-9-22(24)30(34)35/h2-16H,17-18H2,1H3
InChIKeyPPEVWLAWIGNMHA-UHFFFAOYSA-N
MW584.43 g/mol
LogP6.02
Rot. Bonds7

About 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (PubChem CID 126408857) has the molecular formula C30H22BrN3O5 and a molecular weight of 584.43 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
PubChem CID126408857
Molecular FormulaC30H22BrN3O5
Molecular Weight584.43 g/mol
Exact Mass583.07
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C30H22BrN3O5/c1-36-27-15-20(13-23(31)28(27)37-17-19-11-12-25-26(14-19)39-18-38-25)16-32-34-29(21-7-3-2-4-8-21)33-24-10-6-5-9-22(24)30(34)35/h2-16H,17-18H2,1H3
InChIKeyPPEVWLAWIGNMHA-UHFFFAOYSA-N
XLogP6.02
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.43
LogP ≤ 56.02
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-bromo-5-methoxyphenyl]methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126285603
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126409051
3-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126409216
3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408537
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126292847
3-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126410985
ethyl 2-[2-bromo-6-methoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126410101
3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126408770
3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126406683
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126288171
3-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126294456
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-methoxyphenyl]methylideneamino]-2-(1-benzofuran-2-yl)quinazolin-4-one
CID 126305789

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one (CID 126408857) is 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
The InChIKey is PPEVWLAWIGNMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN3O5/c1-36-27-15-20(13-23(31)28(27)37-17-19-11-12-25-26(14-19)39-18-38-25)16-32-34-29(21-7-3-2-4-8-21)33-24-10-6-5-9-22(24)30(34)35/h2-16H,17-18H2,1H3.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one?
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one has a molecular weight of 584.43 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one is sourced from PubChem (CID 126408857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).