2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid

C14H13BrO5 — CID 7061909

IUPAC2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
SMILESCCCc1c(Br)c(=O)oc2cc(OCC(=O)O)ccc12
InChIInChI=1S/C14H13BrO5/c1-2-3-10-9-5-4-8(19-7-12(16)17)6-11(9)20-14(18)13(10)15/h4-6H,2-3,7H2,1H3,(H,16,17)
InChIKeySTBRLPAXOIYCJK-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.97
Rot. Bonds5

About 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid

2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid (PubChem CID 7061909) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
PubChem CID7061909
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
SMILESCCCc1c(Br)c(=O)oc2cc(OCC(=O)O)ccc12
InChIInChI=1S/C14H13BrO5/c1-2-3-10-9-5-4-8(19-7-12(16)17)6-11(9)20-14(18)13(10)15/h4-6H,2-3,7H2,1H3,(H,16,17)
InChIKeySTBRLPAXOIYCJK-UHFFFAOYSA-N
XLogP2.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
CID 87969106
3-bromo-4-methyl-7-phenacyloxychromen-2-one
CID 46197762
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 3645981
(2R)-2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxypropanoic acid
CID 701615
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927
methyl 2-(7-acetyloxy-3-bromo-2-oxochromen-4-yl)acetate
CID 134867768
2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
CID 54696733
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
CID 166964172
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid (CID 7061909) is 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid is CCCc1c(Br)c(=O)oc2cc(OCC(=O)O)ccc12.
What is the InChIKey of 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid?
The InChIKey is STBRLPAXOIYCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5/c1-2-3-10-9-5-4-8(19-7-12(16)17)6-11(9)20-14(18)13(10)15/h4-6H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid?
2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid has a molecular weight of 341.16 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid is sourced from PubChem (CID 7061909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).