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

C30H24Br2N4O4 — CID 126294350

IUPAC6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C30H24Br2N4O4/c1-30(2,3)29-34-25-12-11-21(31)15-23(25)28(37)35(29)33-16-18-13-24(32)27(26(14-18)36(38)39)40-17-20-9-6-8-19-7-4-5-10-22(19)20/h4-16H,17H2,1-3H3
InChIKeyDQWABIGPROQIRN-UHFFFAOYSA-N
MW664.35 g/mol
LogP7.74
Rot. Bonds6

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

6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126294350) has the molecular formula C30H24Br2N4O4 and a molecular weight of 664.35 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126294350
Molecular FormulaC30H24Br2N4O4
Molecular Weight664.35 g/mol
Exact Mass662.02
IUPAC Name6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C30H24Br2N4O4/c1-30(2,3)29-34-25-12-11-21(31)15-23(25)28(37)35(29)33-16-18-13-24(32)27(26(14-18)36(38)39)40-17-20-9-6-8-19-7-4-5-10-22(19)20/h4-16H,17H2,1-3H3
InChIKeyDQWABIGPROQIRN-UHFFFAOYSA-N
XLogP7.74
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.35
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[5-bromo-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126314638
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325234
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126286689
6-bromo-2-tert-butyl-3-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126308514
6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126311744
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126290615
6-bromo-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126288443
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126316502
6-bromo-2-tert-butyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126292987

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126294350) is 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2cccc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is DQWABIGPROQIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Br2N4O4/c1-30(2,3)29-34-25-12-11-21(31)15-23(25)28(37)35(29)33-16-18-13-24(32)27(26(14-18)36(38)39)40-17-20-9-6-8-19-7-4-5-10-22(19)20/h4-16H,17H2,1-3H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 664.35 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126294350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).