ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate

C24H23BrO7 — CID 19180093

IUPACethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2oc1=O
InChIInChI=1S/C24H23BrO7/c1-5-29-22(27)17-10-14-6-8-16(12-20(14)32-23(17)28)31-21(26)13-30-19-9-7-15(25)11-18(19)24(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyUSUQUEHURINEMY-UHFFFAOYSA-N
MW503.35 g/mol
LogP5.01
Rot. Bonds6

About ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate

ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (PubChem CID 19180093) has the molecular formula C24H23BrO7 and a molecular weight of 503.35 g/mol. Its IUPAC name is ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
PubChem CID19180093
Molecular FormulaC24H23BrO7
Molecular Weight503.35 g/mol
Exact Mass502.06
IUPAC Nameethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2oc1=O
InChIInChI=1S/C24H23BrO7/c1-5-29-22(27)17-10-14-6-8-16(12-20(14)32-23(17)28)31-21(26)13-30-19-9-7-15(25)11-18(19)24(2,3)4/h6-12H,5,13H2,1-4H3
InChIKeyUSUQUEHURINEMY-UHFFFAOYSA-N
XLogP5.01
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19187096
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-tert-butylphenoxy)acetate
CID 19186991
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19186968
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19185533
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
[2-oxo-3-(propylcarbamoyl)chromen-7-yl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19187027

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate (CID 19180093) is ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)COc3ccc(Br)cc3C(C)(C)C)cc2oc1=O.
What is the InChIKey of ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
The InChIKey is USUQUEHURINEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrO7/c1-5-29-22(27)17-10-14-6-8-16(12-20(14)32-23(17)28)31-21(26)13-30-19-9-7-15(25)11-18(19)24(2,3)4/h6-12H,5,13H2,1-4H3.
What are the key properties of ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate?
ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate has a molecular weight of 503.35 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(4-bromo-2-tert-butylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19180093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).