2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid

C17H13BrN2O5 — CID 135402375

IUPAC2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C17H13BrN2O5/c1-24-13-7-9(6-11(18)15(13)25-8-14(21)22)16-19-12-5-3-2-4-10(12)17(23)20-16/h2-7H,8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyMNYIELQYWKMDDR-UHFFFAOYSA-N
MW405.20 g/mol
LogP2.82
Rot. Bonds5

About 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid

2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid (PubChem CID 135402375) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
PubChem CID135402375
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
SMILESCOc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C17H13BrN2O5/c1-24-13-7-9(6-11(18)15(13)25-8-14(21)22)16-19-12-5-3-2-4-10(12)17(23)20-16/h2-7H,8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyMNYIELQYWKMDDR-UHFFFAOYSA-N
XLogP2.82
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-dibromo-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168553022
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-[4-chloro-2-methoxy-6-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid
CID 168552022
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
N-(4-bromophenyl)-2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 168551679
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3H-quinazolin-4-one
CID 135452683
2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 168552478
methyl 2-methoxy-5-(4-oxo-3H-quinazolin-2-yl)benzoate
CID 168550749
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 167970291

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid (CID 135402375) is 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid is COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid?
The InChIKey is MNYIELQYWKMDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-24-13-7-9(6-11(18)15(13)25-8-14(21)22)16-19-12-5-3-2-4-10(12)17(23)20-16/h2-7H,8H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid?
2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid has a molecular weight of 405.20 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 135402375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).