4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

C28H26BrN3O5 — CID 126330911

IUPAC4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26BrN3O5/c1-4-17(2)26-31-23-13-12-21(29)14-22(23)27(33)32(26)30-15-20-6-5-7-24(36-3)25(20)37-16-18-8-10-19(11-9-18)28(34)35/h5-15,17H,4,16H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyVJIHZFRAEDFGBL-KRWDZBQOSA-N
MW564.44 g/mol
LogP5.84
Rot. Bonds9

About 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126330911) has the molecular formula C28H26BrN3O5 and a molecular weight of 564.44 g/mol. Its IUPAC name is 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126330911
Molecular FormulaC28H26BrN3O5
Molecular Weight564.44 g/mol
Exact Mass563.11
IUPAC Name4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H26BrN3O5/c1-4-17(2)26-31-23-13-12-21(29)14-22(23)27(33)32(26)30-15-20-6-5-7-24(36-3)25(20)37-16-18-8-10-19(11-9-18)28(34)35/h5-15,17H,4,16H2,1-3H3,(H,34,35)/t17-/m0/s1
InChIKeyVJIHZFRAEDFGBL-KRWDZBQOSA-N
XLogP5.84
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126332960
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126321287
4-[[3-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126342834
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126328509
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126321211
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126330206
6-bromo-2-[(2S)-butan-2-yl]-3-[(2,3-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126339954
4-[[4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126320688
6-bromo-2-[(2R)-butan-2-yl]-3-[[3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319110
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330268
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126330911) is 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is VJIHZFRAEDFGBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26BrN3O5/c1-4-17(2)26-31-23-13-12-21(29)14-22(23)27(33)32(26)30-15-20-6-5-7-24(36-3)25(20)37-16-18-8-10-19(11-9-18)28(34)35/h5-15,17H,4,16H2,1-3H3,(H,34,35)/t17-/m0/s1.
What are the key properties of 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 564.44 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126330911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).