6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one

C24H24Br2ClN3O3 — CID 126305880

IUPAC6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESC=CCOc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C24H24Br2ClN3O3/c1-6-10-33-21-18(32-7-2)11-14(19(26)20(21)27)13-28-30-22(31)16-12-15(25)8-9-17(16)29-23(30)24(3,4)5/h6,8-9,11-13H,1,7,10H2,2-5H3
InChIKeyUUVHUBSZVQJBQK-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.72
Rot. Bonds7

About 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126305880) has the molecular formula C24H24Br2ClN3O3 and a molecular weight of 597.74 g/mol. Its IUPAC name is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126305880
Molecular FormulaC24H24Br2ClN3O3
Molecular Weight597.74 g/mol
Exact Mass594.99
IUPAC Name6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESC=CCOc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl
InChIInChI=1S/C24H24Br2ClN3O3/c1-6-10-33-21-18(32-7-2)11-14(19(26)20(21)27)13-28-30-22(31)16-12-15(25)8-9-17(16)29-23(30)24(3,4)5/h6,8-9,11-13H,1,7,10H2,2-5H3
InChIKeyUUVHUBSZVQJBQK-UHFFFAOYSA-N
XLogP6.72
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126306255
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313028
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126296541
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304218
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126284744
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126290665
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126308832
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (CID 126305880) is 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is C=CCOc1c(OCC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)c1Cl.
What is the InChIKey of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is UUVHUBSZVQJBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Br2ClN3O3/c1-6-10-33-21-18(32-7-2)11-14(19(26)20(21)27)13-28-30-22(31)16-12-15(25)8-9-17(16)29-23(30)24(3,4)5/h6,8-9,11-13H,1,7,10H2,2-5H3.
What are the key properties of 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 597.74 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126305880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).