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

C21H19BrClN3O5 — CID 126290509

IUPAC2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O
InChIInChI=1S/C21H19BrClN3O5/c1-11(2)20-25-16-5-4-13(22)7-15(16)21(29)26(20)24-9-12-6-14(23)8-17(30-3)19(12)31-10-18(27)28/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyUGCSHNVFZMQTMD-UHFFFAOYSA-N
MW508.76 g/mol
LogP4.29
Rot. Bonds7

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

2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 126290509) has the molecular formula C21H19BrClN3O5 and a molecular weight of 508.76 g/mol. Its IUPAC name is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
PubChem CID126290509
Molecular FormulaC21H19BrClN3O5
Molecular Weight508.76 g/mol
Exact Mass507.02
IUPAC Name2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O
InChIInChI=1S/C21H19BrClN3O5/c1-11(2)20-25-16-5-4-13(22)7-15(16)21(29)26(20)24-9-12-6-14(23)8-17(30-3)19(12)31-10-18(27)28/h4-9,11H,10H2,1-3H3,(H,27,28)
InChIKeyUGCSHNVFZMQTMD-UHFFFAOYSA-N
XLogP4.29
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 54.29
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

2-[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid
CID 126337735
6-bromo-3-[[2-[(2S)-butan-2-yl]oxy-5-chloro-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282308
methyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287578
methyl (2S)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287580
3-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]methyl]benzoic acid
CID 126297354
ethyl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetate
CID 126288439
2-[2-bromo-6-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chlorophenoxy]acetic acid
CID 126330064
2-[3-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 126312076
2-[3-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 126320786
2-[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126330206
ethyl 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126312135
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid (CID 126290509) is 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid is COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O.
What is the InChIKey of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid?
The InChIKey is UGCSHNVFZMQTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O5/c1-11(2)20-25-16-5-4-13(22)7-15(16)21(29)26(20)24-9-12-6-14(23)8-17(30-3)19(12)31-10-18(27)28/h4-9,11H,10H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid?
2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 508.76 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126290509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).