6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one

C32H29Br2N3O3 — CID 126322076

IUPAC6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(OCC)c1
InChIInChI=1S/C32H29Br2N3O3/c1-3-5-13-30-36-28-15-14-24(33)18-26(28)32(38)37(30)35-19-21-16-27(34)31(29(17-21)39-4-2)40-20-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,14-19H,3-5,13,20H2,1-2H3
InChIKeyWNCOQVZBQROTOR-UHFFFAOYSA-N
MW663.41 g/mol
LogP8.28
Rot. Bonds10

About 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126322076) has the molecular formula C32H29Br2N3O3 and a molecular weight of 663.41 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126322076
Molecular FormulaC32H29Br2N3O3
Molecular Weight663.41 g/mol
Exact Mass661.06
IUPAC Name6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(OCC)c1
InChIInChI=1S/C32H29Br2N3O3/c1-3-5-13-30-36-28-15-14-24(33)18-26(28)32(38)37(30)35-19-21-16-27(34)31(29(17-21)39-4-2)40-20-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,14-19H,3-5,13,20H2,1-2H3
InChIKeyWNCOQVZBQROTOR-UHFFFAOYSA-N
XLogP8.28
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.41
LogP ≤ 58.28
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-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126323975
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126340701
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338187
6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126316502
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325234
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321017
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
6-bromo-2-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126331177

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126322076) is 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c(OCC)c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is WNCOQVZBQROTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Br2N3O3/c1-3-5-13-30-36-28-15-14-24(33)18-26(28)32(38)37(30)35-19-21-16-27(34)31(29(17-21)39-4-2)40-20-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,14-19H,3-5,13,20H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 663.41 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126322076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).