3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid

C22H16BrN3O4 — CID 126302722

IUPAC3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H16BrN3O4/c1-2-20-25-18-8-6-15(23)11-17(18)21(27)26(20)24-12-16-7-9-19(30-16)13-4-3-5-14(10-13)22(28)29/h3-12H,2H2,1H3,(H,28,29)
InChIKeyIIXQZEYMFZUNGH-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.56
Rot. Bonds5

About 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid

3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid (PubChem CID 126302722) has the molecular formula C22H16BrN3O4 and a molecular weight of 466.29 g/mol. Its IUPAC name is 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
PubChem CID126302722
Molecular FormulaC22H16BrN3O4
Molecular Weight466.29 g/mol
Exact Mass465.03
IUPAC Name3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C22H16BrN3O4/c1-2-20-25-18-8-6-15(23)11-17(18)21(27)26(20)24-12-16-7-9-19(30-16)13-4-3-5-14(10-13)22(28)29/h3-12H,2H2,1H3,(H,28,29)
InChIKeyIIXQZEYMFZUNGH-UHFFFAOYSA-N
XLogP4.56
TPSA97.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
6-bromo-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284398
6-bromo-3-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307042
5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126318251
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308147
4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126284349
4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126327590
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126316430
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126322672
2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126327925
3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126299137

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid (CID 126302722) is 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
The InChIKey is IIXQZEYMFZUNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4/c1-2-20-25-18-8-6-15(23)11-17(18)21(27)26(20)24-12-16-7-9-19(30-16)13-4-3-5-14(10-13)22(28)29/h3-12H,2H2,1H3,(H,28,29).
What are the key properties of 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid?
3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid has a molecular weight of 466.29 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126302722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).