3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

C24H16Br2ClN3O4 — CID 126298113

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H16Br2ClN3O4/c1-13-29-20-4-3-16(25)8-18(20)24(31)30(13)28-10-15-7-17(27)9-19(26)23(15)32-11-14-2-5-21-22(6-14)34-12-33-21/h2-10H,11-12H2,1H3
InChIKeyZAHRUKUKEKPYNM-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.07
Rot. Bonds5

About 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (PubChem CID 126298113) has the molecular formula C24H16Br2ClN3O4 and a molecular weight of 605.67 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
PubChem CID126298113
Molecular FormulaC24H16Br2ClN3O4
Molecular Weight605.67 g/mol
Exact Mass602.92
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H16Br2ClN3O4/c1-13-29-20-4-3-16(25)8-18(20)24(31)30(13)28-10-15-7-17(27)9-19(26)23(15)32-11-14-2-5-21-22(6-14)34-12-33-21/h2-10H,11-12H2,1H3
InChIKeyZAHRUKUKEKPYNM-UHFFFAOYSA-N
XLogP6.07
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
CID 126323495
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126287486
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126314619
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-iodophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one
CID 126310060
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126317427
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126355917
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126302106
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126332415
6-bromo-3-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126286107
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126332194
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 126280097
6-bromo-3-[[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304498

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one (CID 126298113) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
The InChIKey is ZAHRUKUKEKPYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Br2ClN3O4/c1-13-29-20-4-3-16(25)8-18(20)24(31)30(13)28-10-15-7-17(27)9-19(26)23(15)32-11-14-2-5-21-22(6-14)34-12-33-21/h2-10H,11-12H2,1H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one?
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one has a molecular weight of 605.67 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-methylquinazolin-4-one is sourced from PubChem (CID 126298113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).