6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

C28H25BrCl2IN3O3 — CID 126331177

IUPAC6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C28H25BrCl2IN3O3/c1-3-5-6-26-34-24-10-8-19(29)13-21(24)28(36)35(26)33-15-17-11-23(32)27(25(12-17)37-4-2)38-16-18-7-9-20(30)14-22(18)31/h7-15H,3-6,16H2,1-2H3
InChIKeyWBIXVZFTIYKUNY-UHFFFAOYSA-N
MW729.24 g/mol
LogP8.27
Rot. Bonds10

About 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126331177) has the molecular formula C28H25BrCl2IN3O3 and a molecular weight of 729.24 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
PubChem CID126331177
Molecular FormulaC28H25BrCl2IN3O3
Molecular Weight729.24 g/mol
Exact Mass726.95
IUPAC Name6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1
InChIInChI=1S/C28H25BrCl2IN3O3/c1-3-5-6-26-34-24-10-8-19(29)13-21(24)28(36)35(26)33-15-17-11-23(32)27(25(12-17)37-4-2)38-16-18-7-9-20(30)14-22(18)31/h7-15H,3-6,16H2,1-2H3
InChIKeyWBIXVZFTIYKUNY-UHFFFAOYSA-N
XLogP8.27
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126313558
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126336750
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126337272
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740
6-bromo-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126330232
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126320223
6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126333371
6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126322076
6-bromo-3-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311218
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one (CID 126331177) is 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OCC)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is WBIXVZFTIYKUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrCl2IN3O3/c1-3-5-6-26-34-24-10-8-19(29)13-21(24)28(36)35(26)33-15-17-11-23(32)27(25(12-17)37-4-2)38-16-18-7-9-20(30)14-22(18)31/h7-15H,3-6,16H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 729.24 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126331177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).