3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C31H20Br2ClN3O4 — CID 126312270

IUPAC3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccc(Br)cc4Br)c(Cl)c3)cc12
InChIInChI=1S/C31H20Br2ClN3O4/c1-39-26-7-4-8-27-22(26)15-29(41-27)30-36-25-6-3-2-5-21(25)31(38)37(30)35-16-18-9-12-28(24(34)13-18)40-17-19-10-11-20(32)14-23(19)33/h2-16H,17H2,1H3
InChIKeyOIXTUHFSOBVHKR-UHFFFAOYSA-N
MW693.78 g/mol
LogP8.46
Rot. Bonds7

About 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126312270) has the molecular formula C31H20Br2ClN3O4 and a molecular weight of 693.78 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
PubChem CID126312270
Molecular FormulaC31H20Br2ClN3O4
Molecular Weight693.78 g/mol
Exact Mass690.95
IUPAC Name3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
SMILESCOc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccc(Br)cc4Br)c(Cl)c3)cc12
InChIInChI=1S/C31H20Br2ClN3O4/c1-39-26-7-4-8-27-22(26)15-29(41-27)30-36-25-6-3-2-5-21(25)31(38)37(30)35-16-18-9-12-28(24(34)13-18)40-17-19-10-11-20(32)14-23(19)33/h2-16H,17H2,1H3
InChIKeyOIXTUHFSOBVHKR-UHFFFAOYSA-N
XLogP8.46
TPSA78.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126299002
3-[[2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126293684
3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126301646
3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126304742
3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126298424
3-[(3,4-dichlorophenyl)methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126290274
3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126283773
ethyl 2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126295637
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126302857
3-[[2-bromo-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzoic acid
CID 126312970
2-(5-bromo-1-benzofuran-2-yl)-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126299480
3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
CID 126311330

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The IUPAC name of 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126312270) is 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.
What is the SMILES notation for 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The canonical SMILES for 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCc4ccc(Br)cc4Br)c(Cl)c3)cc12.
What is the InChIKey of 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
The InChIKey is OIXTUHFSOBVHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2ClN3O4/c1-39-26-7-4-8-27-22(26)15-29(41-27)30-36-25-6-3-2-5-21(25)31(38)37(30)35-16-18-9-12-28(24(34)13-18)40-17-19-10-11-20(32)14-23(19)33/h2-16H,17H2,1H3.
What are the key properties of 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?
3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 693.78 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).