3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid

C27H23BrClN3O5 — CID 126297354

IUPAC3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C27H23BrClN3O5/c1-15(2)25-31-22-8-7-19(28)11-21(22)26(33)32(25)30-13-18-10-20(29)12-23(36-3)24(18)37-14-16-5-4-6-17(9-16)27(34)35/h4-13,15H,14H2,1-3H3,(H,34,35)
InChIKeyWSJIFFJKYKAEAF-UHFFFAOYSA-N
MW584.85 g/mol
LogP6.10
Rot. Bonds8

About 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126297354) has the molecular formula C27H23BrClN3O5 and a molecular weight of 584.85 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126297354
Molecular FormulaC27H23BrClN3O5
Molecular Weight584.85 g/mol
Exact Mass583.05
IUPAC Name3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C27H23BrClN3O5/c1-15(2)25-31-22-8-7-19(28)11-21(22)26(33)32(25)30-13-18-10-20(29)12-23(36-3)24(18)37-14-16-5-4-6-17(9-16)27(34)35/h4-13,15H,14H2,1-3H3,(H,34,35)
InChIKeyWSJIFFJKYKAEAF-UHFFFAOYSA-N
XLogP6.10
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 56.10
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

3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126328509
3-[[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126304054
3-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126321287
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126290509
3-[[4-chloro-2-methoxy-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126410584
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126326471
3-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126343170
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287580
methyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287578
6-bromo-3-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126299429
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126330911

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid (CID 126297354) is 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is WSJIFFJKYKAEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClN3O5/c1-15(2)25-31-22-8-7-19(28)11-21(22)26(33)32(25)30-13-18-10-20(29)12-23(36-3)24(18)37-14-16-5-4-6-17(9-16)27(34)35/h4-13,15H,14H2,1-3H3,(H,34,35).
What are the key properties of 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid?
3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 584.85 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126297354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).