6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one

C27H23Br4N3O3 — CID 126338187

IUPAC6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(Br)cc2Br)c(OC)c1
InChIInChI=1S/C27H23Br4N3O3/c1-3-4-5-25-33-23-9-8-18(28)12-20(23)27(35)34(25)32-14-16-10-22(31)26(24(11-16)36-2)37-15-17-6-7-19(29)13-21(17)30/h6-14H,3-5,15H2,1-2H3
InChIKeyFTVPPOIASUEPNE-UHFFFAOYSA-N
MW757.12 g/mol
LogP8.26
Rot. Bonds9

About 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126338187) has the molecular formula C27H23Br4N3O3 and a molecular weight of 757.12 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126338187
Molecular FormulaC27H23Br4N3O3
Molecular Weight757.12 g/mol
Exact Mass752.85
IUPAC Name6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(Br)cc2Br)c(OC)c1
InChIInChI=1S/C27H23Br4N3O3/c1-3-4-5-25-33-23-9-8-18(28)12-20(23)27(35)34(25)32-14-16-10-22(31)26(24(11-16)36-2)37-15-17-6-7-19(29)13-21(17)30/h6-14H,3-5,15H2,1-2H3
InChIKeyFTVPPOIASUEPNE-UHFFFAOYSA-N
XLogP8.26
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126340701
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126322076
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126323975
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]methyl]benzoic acid
CID 126321524
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126338187) is 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(Br)cc2Br)c(OC)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is FTVPPOIASUEPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br4N3O3/c1-3-4-5-25-33-23-9-8-18(28)12-20(23)27(35)34(25)32-14-16-10-22(31)26(24(11-16)36-2)37-15-17-6-7-19(29)13-21(17)30/h6-14H,3-5,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 757.12 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126338187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).