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

C28H24Br2Cl3N3O3 — CID 126307223

IUPAC6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1Br
InChIInChI=1S/C28H24Br2Cl3N3O3/c1-3-5-6-24-35-22-10-8-18(29)13-19(22)28(37)36(24)34-14-17-12-23(38-4-2)27(26(33)25(17)30)39-15-16-7-9-20(31)21(32)11-16/h7-14H,3-6,15H2,1-2H3
InChIKeyCSVHGXPWYKFUGT-UHFFFAOYSA-N
MW716.69 g/mol
LogP9.08
Rot. Bonds10

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

6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126307223) has the molecular formula C28H24Br2Cl3N3O3 and a molecular weight of 716.69 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126307223
Molecular FormulaC28H24Br2Cl3N3O3
Molecular Weight716.69 g/mol
Exact Mass712.92
IUPAC Name6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1Br
InChIInChI=1S/C28H24Br2Cl3N3O3/c1-3-5-6-24-35-22-10-8-18(29)13-19(22)28(37)36(24)34-14-17-12-23(38-4-2)27(26(33)25(17)30)39-15-16-7-9-20(31)21(32)11-16/h7-14H,3-6,15H2,1-2H3
InChIKeyCSVHGXPWYKFUGT-UHFFFAOYSA-N
XLogP9.08
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.69
LogP ≤ 59.08
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-3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126315508
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321635
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327530
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-2-butyl-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126331221
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329653
6-bromo-2-butyl-3-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126333371
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
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-[[2,3-dibromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284917
6-bromo-3-[[2-bromo-3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126311274

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126307223) is 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCc2ccc(Cl)c(Cl)c2)c(Cl)c1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is CSVHGXPWYKFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2Cl3N3O3/c1-3-5-6-24-35-22-10-8-18(29)13-19(22)28(37)36(24)34-14-17-12-23(38-4-2)27(26(33)25(17)30)39-15-16-7-9-20(31)21(32)11-16/h7-14H,3-6,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 716.69 g/mol, XLogP of 9.08, 10 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-ethoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126307223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).