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

C22H21Br2N3O5 — CID 126292348

IUPAC2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C22H21Br2N3O5/c1-4-31-18-8-13(7-16(24)20(18)32-11-19(28)29)10-25-27-21(12(2)3)26-17-6-5-14(23)9-15(17)22(27)30/h5-10,12H,4,11H2,1-3H3,(H,28,29)
InChIKeyVYQPKMWPULCUOY-UHFFFAOYSA-N
MW567.23 g/mol
LogP4.79
Rot. Bonds8

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

2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126292348) has the molecular formula C22H21Br2N3O5 and a molecular weight of 567.23 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126292348
Molecular FormulaC22H21Br2N3O5
Molecular Weight567.23 g/mol
Exact Mass564.98
IUPAC Name2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O
InChIInChI=1S/C22H21Br2N3O5/c1-4-31-18-8-13(7-16(24)20(18)32-11-19(28)29)10-25-27-21(12(2)3)26-17-6-5-14(23)9-15(17)22(27)30/h5-10,12H,4,11H2,1-3H3,(H,28,29)
InChIKeyVYQPKMWPULCUOY-UHFFFAOYSA-N
XLogP4.79
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.23
LogP ≤ 54.79
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

6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126282476
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126289975
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126287628
2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]acetamide
CID 126305002
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126325851
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126324587
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126328255
ethyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126312292
methyl (2R)-2-[2-bromo-4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]propanoate
CID 126316561
2-[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126330526
methyl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126292528

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid (CID 126292348) is 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is VYQPKMWPULCUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2N3O5/c1-4-31-18-8-13(7-16(24)20(18)32-11-19(28)29)10-25-27-21(12(2)3)26-17-6-5-14(23)9-15(17)22(27)30/h5-10,12H,4,11H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 567.23 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126292348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).