6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

C26H21Br3ClN3O3 — CID 126284917

IUPAC6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H21Br3ClN3O3/c1-3-22-32-20-10-7-17(27)12-19(20)26(34)33(22)31-13-16-11-21(35-4-2)25(24(29)23(16)28)36-14-15-5-8-18(30)9-6-15/h5-13H,3-4,14H2,1-2H3
InChIKeyFVHOIFVFXMYLCJ-UHFFFAOYSA-N
MW698.64 g/mol
LogP7.76
Rot. Bonds8

About 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126284917) has the molecular formula C26H21Br3ClN3O3 and a molecular weight of 698.64 g/mol. Its IUPAC name is 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126284917
Molecular FormulaC26H21Br3ClN3O3
Molecular Weight698.64 g/mol
Exact Mass694.88
IUPAC Name6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H21Br3ClN3O3/c1-3-22-32-20-10-7-17(27)12-19(20)26(34)33(22)31-13-16-11-21(35-4-2)25(24(29)23(16)28)36-14-15-5-8-18(30)9-6-15/h5-13H,3-4,14H2,1-2H3
InChIKeyFVHOIFVFXMYLCJ-UHFFFAOYSA-N
XLogP7.76
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.64
LogP ≤ 57.76
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-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126304833
6-bromo-3-[[2-bromo-4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313340
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126304301
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126315508
6-bromo-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126337272
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126282134
6-bromo-3-[[2-bromo-3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311274
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126307223
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
4-[[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126286384

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126284917) is 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is FVHOIFVFXMYLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br3ClN3O3/c1-3-22-32-20-10-7-17(27)12-19(20)26(34)33(22)31-13-16-11-21(35-4-2)25(24(29)23(16)28)36-14-15-5-8-18(30)9-6-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 698.64 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126284917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).