4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid

C27H22Br2ClN3O4 — CID 126291510

IUPAC4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22Br2ClN3O4/c1-27(2,3)26-32-22-9-8-18(28)11-20(22)24(34)33(26)31-13-17-10-19(30)12-21(29)23(17)37-14-15-4-6-16(7-5-15)25(35)36/h4-13H,14H2,1-3H3,(H,35,36)
InChIKeyTZJUVYKWEWMYBA-UHFFFAOYSA-N
MW647.75 g/mol
LogP7.03
Rot. Bonds6

About 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid

4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 126291510) has the molecular formula C27H22Br2ClN3O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
PubChem CID126291510
Molecular FormulaC27H22Br2ClN3O4
Molecular Weight647.75 g/mol
Exact Mass644.97
IUPAC Name4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H22Br2ClN3O4/c1-27(2,3)26-32-22-9-8-18(28)11-20(22)24(34)33(26)31-13-17-10-19(30)12-21(29)23(17)37-14-15-4-6-16(7-5-15)25(35)36/h4-13H,14H2,1-3H3,(H,35,36)
InChIKeyTZJUVYKWEWMYBA-UHFFFAOYSA-N
XLogP7.03
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 57.03
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-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295046
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
4-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126312275
4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
4-[[2-bromo-4-chloro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126409294
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
4-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-chlorophenoxy]methyl]benzoic acid
CID 126318557
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid (CID 126291510) is 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is TZJUVYKWEWMYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2ClN3O4/c1-27(2,3)26-32-22-9-8-18(28)11-20(22)24(34)33(26)31-13-17-10-19(30)12-21(29)23(17)37-14-15-4-6-16(7-5-15)25(35)36/h4-13H,14H2,1-3H3,(H,35,36).
What are the key properties of 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid?
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 647.75 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126291510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).