3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

C30H30BrN3O4 — CID 126308298

IUPAC3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(OCC)c(C(=O)c2ccccc2)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C30H30BrN3O4/c1-6-37-25-17-26(38-7-2)23(27(35)19-11-9-8-10-12-19)15-20(25)18-32-34-28(36)22-16-21(31)13-14-24(22)33-29(34)30(3,4)5/h8-18H,6-7H2,1-5H3
InChIKeyDFCNNLLZSMCHPK-UHFFFAOYSA-N
MW576.49 g/mol
LogP6.37
Rot. Bonds8

About 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126308298) has the molecular formula C30H30BrN3O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
PubChem CID126308298
Molecular FormulaC30H30BrN3O4
Molecular Weight576.49 g/mol
Exact Mass575.14
IUPAC Name3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
SMILESCCOc1cc(OCC)c(C(=O)c2ccccc2)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C30H30BrN3O4/c1-6-37-25-17-26(38-7-2)23(27(35)19-11-9-8-10-12-19)15-20(25)18-32-34-28(36)22-16-21(31)13-14-24(22)33-29(34)30(3,4)5/h8-18H,6-7H2,1-5H3
InChIKeyDFCNNLLZSMCHPK-UHFFFAOYSA-N
XLogP6.37
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 56.37
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

6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126309781
6-bromo-2-tert-butyl-3-[[2,3-dibromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126291303
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730
methyl 2-[3-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 126306255

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The IUPAC name of 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126308298) is 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The canonical SMILES for 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is CCOc1cc(OCC)c(C(=O)c2ccccc2)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The InChIKey is DFCNNLLZSMCHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O4/c1-6-37-25-17-26(38-7-2)23(27(35)19-11-9-8-10-12-19)15-20(25)18-32-34-28(36)22-16-21(31)13-14-24(22)33-29(34)30(3,4)5/h8-18H,6-7H2,1-5H3.
What are the key properties of 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 576.49 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126308298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).