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

C26H20Br2ClN3O4 — CID 126323495

IUPAC3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20Br2ClN3O4/c1-2-3-24-31-21-6-5-17(27)10-19(21)26(33)32(24)30-12-16-9-18(29)11-20(28)25(16)34-13-15-4-7-22-23(8-15)36-14-35-22/h4-12H,2-3,13-14H2,1H3
InChIKeyPCJMSPKZQRAENC-UHFFFAOYSA-N
MW633.72 g/mol
LogP6.72
Rot. Bonds7

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

3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one (PubChem CID 126323495) has the molecular formula C26H20Br2ClN3O4 and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
PubChem CID126323495
Molecular FormulaC26H20Br2ClN3O4
Molecular Weight633.72 g/mol
Exact Mass630.95
IUPAC Name3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H20Br2ClN3O4/c1-2-3-24-31-21-6-5-17(27)10-19(21)26(33)32(24)30-12-16-9-18(29)11-20(28)25(16)34-13-15-4-7-22-23(8-15)36-14-35-22/h4-12H,2-3,13-14H2,1H3
InChIKeyPCJMSPKZQRAENC-UHFFFAOYSA-N
XLogP6.72
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 56.72
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-methylquinazolin-4-one
CID 126298113
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126332194
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
6-bromo-3-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332346
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126318421
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126327629
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328086
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-methoxyphenyl]methylideneamino]-6-bromo-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126317427
methyl 2-[2-bromo-6-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126343544
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2-bromo-3-chloro-5-ethoxyphenyl]methylideneamino]-6-bromo-2-ethylquinazolin-4-one
CID 126304301
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-chloro-3-nitrophenyl]methylideneamino]-6-bromo-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126332415

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one (CID 126323495) is 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one is CCCc1nc2ccc(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-propylquinazolin-4-one?
The InChIKey is PCJMSPKZQRAENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2ClN3O4/c1-2-3-24-31-21-6-5-17(27)10-19(21)26(33)32(24)30-12-16-9-18(29)11-20(28)25(16)34-13-15-4-7-22-23(8-15)36-14-35-22/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one?
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-chlorophenyl]methylideneamino]-6-bromo-2-propylquinazolin-4-one has a molecular weight of 633.72 g/mol, XLogP of 6.72, 7 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-propylquinazolin-4-one is sourced from PubChem (CID 126323495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).