6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one

C25H19BrClI2N3O2 — CID 126330232

IUPAC6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(I)c1
InChIInChI=1S/C25H19BrClI2N3O2/c1-2-5-23-31-22-9-8-17(26)12-18(22)25(33)32(23)30-13-15-10-20(28)24(21(29)11-15)34-14-16-6-3-4-7-19(16)27/h3-4,6-13H,2,5,14H2,1H3
InChIKeyQXVQWQANNSZFNA-UHFFFAOYSA-N
MW762.61 g/mol
LogP7.44
Rot. Bonds7

About 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126330232) has the molecular formula C25H19BrClI2N3O2 and a molecular weight of 762.61 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126330232
Molecular FormulaC25H19BrClI2N3O2
Molecular Weight762.61 g/mol
Exact Mass760.84
IUPAC Name6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(I)c1
InChIInChI=1S/C25H19BrClI2N3O2/c1-2-5-23-31-22-9-8-17(26)12-18(22)25(33)32(23)30-13-15-10-20(28)24(21(29)11-15)34-14-16-6-3-4-7-19(16)27/h3-4,6-13H,2,5,14H2,1H3
InChIKeyQXVQWQANNSZFNA-UHFFFAOYSA-N
XLogP7.44
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.61
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297408
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126313558
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126294160
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740
6-bromo-3-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126308173
6-bromo-3-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126320223
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321017
6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126317825
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177
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-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one (CID 126330232) is 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCc2ccccc2Cl)c(I)c1.
What is the InChIKey of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is QXVQWQANNSZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrClI2N3O2/c1-2-5-23-31-22-9-8-17(26)12-18(22)25(33)32(23)30-13-15-10-20(28)24(21(29)11-15)34-14-16-6-3-4-7-19(16)27/h3-4,6-13H,2,5,14H2,1H3.
What are the key properties of 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 762.61 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126330232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).