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

C27H23Br2Cl2N3O3 — CID 126302710

IUPAC6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Br2Cl2N3O3/c1-4-36-24-9-17(21(29)12-25(24)37-14-16-5-7-19(30)11-22(16)31)13-32-34-26(15(2)3)33-23-8-6-18(28)10-20(23)27(34)35/h5-13,15H,4,14H2,1-3H3
InChIKeyIIANCBRFHHIVLC-UHFFFAOYSA-N
MW668.21 g/mol
LogP8.21
Rot. Bonds8

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

6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126302710) has the molecular formula C27H23Br2Cl2N3O3 and a molecular weight of 668.21 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126302710
Molecular FormulaC27H23Br2Cl2N3O3
Molecular Weight668.21 g/mol
Exact Mass664.95
IUPAC Name6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Br2Cl2N3O3/c1-4-36-24-9-17(21(29)12-25(24)37-14-16-5-7-19(30)11-22(16)31)13-32-34-26(15(2)3)33-23-8-6-18(28)10-20(23)27(34)35/h5-13,15H,4,14H2,1-3H3
InChIKeyIIANCBRFHHIVLC-UHFFFAOYSA-N
XLogP8.21
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.21
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126311520
6-bromo-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126319084
6-bromo-3-[[2-bromo-3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282725
6-bromo-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126287710
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-propan-2-ylquinazolin-4-one
CID 126302475
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126332344
6-bromo-3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291344
6-bromo-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126308669
6-bromo-2-[(2S)-butan-2-yl]-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126328297
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126327452
6-bromo-3-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126288391
2-(1-benzofuran-2-yl)-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310492

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126302710) is 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is IIANCBRFHHIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2Cl2N3O3/c1-4-36-24-9-17(21(29)12-25(24)37-14-16-5-7-19(30)11-22(16)31)13-32-34-26(15(2)3)33-23-8-6-18(28)10-20(23)27(34)35/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 668.21 g/mol, XLogP of 8.21, 8 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-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126302710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).