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

C28H25Br2N3O5 — CID 126321287

IUPAC3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25Br2N3O5/c1-4-16(2)26-32-23-9-8-20(29)12-22(23)27(34)33(26)31-14-19-11-21(30)13-24(37-3)25(19)38-15-17-6-5-7-18(10-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m1/s1
InChIKeyIKWLTAUTGFMQBX-MRXNPFEDSA-N
MW643.33 g/mol
LogP6.60
Rot. Bonds9

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

3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126321287) has the molecular formula C28H25Br2N3O5 and a molecular weight of 643.33 g/mol. Its IUPAC name is 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126321287
Molecular FormulaC28H25Br2N3O5
Molecular Weight643.33 g/mol
Exact Mass641.02
IUPAC Name3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H25Br2N3O5/c1-4-16(2)26-32-23-9-8-20(29)12-22(23)27(34)33(26)31-14-19-11-21(30)13-24(37-3)25(19)38-15-17-6-5-7-18(10-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m1/s1
InChIKeyIKWLTAUTGFMQBX-MRXNPFEDSA-N
XLogP6.60
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.33
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

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-bromo-2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126332960
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126343170
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126330911
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126323039
3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126297354
6-bromo-3-[[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126330268
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126325292
6-bromo-3-[(5-bromo-2,3-dimethoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322042
6-bromo-2-[(2S)-butan-2-yl]-3-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126315915
methyl 2-[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetate
CID 126331230
3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126304054

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126321287) is 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is IKWLTAUTGFMQBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H25Br2N3O5/c1-4-16(2)26-32-23-9-8-20(29)12-22(23)27(34)33(26)31-14-19-11-21(30)13-24(37-3)25(19)38-15-17-6-5-7-18(10-17)28(35)36/h5-14,16H,4,15H2,1-3H3,(H,35,36)/t16-/m1/s1.
What are the key properties of 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 643.33 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126321287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).