6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C26H20Br2Cl3N3O3 — CID 126296633

IUPAC6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Br2Cl3N3O3/c1-13(2)25-33-20-7-5-16(27)10-17(20)26(35)34(25)32-11-15-9-21(36-3)24(23(31)22(15)28)37-12-14-4-6-18(29)19(30)8-14/h4-11,13H,12H2,1-3H3
InChIKeyLXANCNKWBKYLDM-UHFFFAOYSA-N
MW688.63 g/mol
LogP8.47
Rot. Bonds7

About 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126296633) has the molecular formula C26H20Br2Cl3N3O3 and a molecular weight of 688.63 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126296633
Molecular FormulaC26H20Br2Cl3N3O3
Molecular Weight688.63 g/mol
Exact Mass684.89
IUPAC Name6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H20Br2Cl3N3O3/c1-13(2)25-33-20-7-5-16(27)10-17(20)26(35)34(25)32-11-15-9-21(36-3)24(23(31)22(15)28)37-12-14-4-6-18(29)19(30)8-14/h4-11,13H,12H2,1-3H3
InChIKeyLXANCNKWBKYLDM-UHFFFAOYSA-N
XLogP8.47
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one with MolForge

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Related Compounds

3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-methoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126295913
3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126304054
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310322
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126312076
6-bromo-3-[[2,3-dibromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126298385
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126318981
4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126342834
methyl (2S)-2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]propanoate
CID 126313689
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286107
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126295047
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-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282725

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126296633) is 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is LXANCNKWBKYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2Cl3N3O3/c1-13(2)25-33-20-7-5-16(27)10-17(20)26(35)34(25)32-11-15-9-21(36-3)24(23(31)22(15)28)37-12-14-4-6-18(29)19(30)8-14/h4-11,13H,12H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 688.63 g/mol, XLogP of 8.47, 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-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126296633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).