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

C28H25BrCl2N4O5 — CID 126336750

IUPAC6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25BrCl2N4O5/c1-3-5-6-26-33-23-10-8-19(29)13-21(23)28(36)34(26)32-15-17-11-24(35(37)38)27(25(12-17)39-4-2)40-16-18-7-9-20(30)14-22(18)31/h7-15H,3-6,16H2,1-2H3
InChIKeyBTBQIFWOVUNLJU-UHFFFAOYSA-N
MW648.34 g/mol
LogP7.58
Rot. Bonds11

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

6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126336750) has the molecular formula C28H25BrCl2N4O5 and a molecular weight of 648.34 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126336750
Molecular FormulaC28H25BrCl2N4O5
Molecular Weight648.34 g/mol
Exact Mass646.04
IUPAC Name6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C28H25BrCl2N4O5/c1-3-5-6-26-33-23-10-8-19(29)13-21(23)28(36)34(26)32-15-17-11-24(35(37)38)27(25(12-17)39-4-2)40-16-18-7-9-20(30)14-22(18)31/h7-15H,3-6,16H2,1-2H3
InChIKeyBTBQIFWOVUNLJU-UHFFFAOYSA-N
XLogP7.58
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.34
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126320845
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740
6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126316502
6-bromo-3-[[3-ethoxy-5-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126342140
6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126343700
6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137143609
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126313558
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126334312
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126295379
6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126336750) is 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is BTBQIFWOVUNLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrCl2N4O5/c1-3-5-6-26-33-23-10-8-19(29)13-21(23)28(36)34(26)32-15-17-11-24(35(37)38)27(25(12-17)39-4-2)40-16-18-7-9-20(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-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 648.34 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).