methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate

C18H13BrO6 — CID 1185383

IUPACmethyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C18H13BrO6/c1-22-17(20)10-23-11-6-7-12-15(8-11)24-9-16(18(12)21)25-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3
InChIKeyMCWTWECOHQKHFB-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate

methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate (PubChem CID 1185383) has the molecular formula C18H13BrO6 and a molecular weight of 405.20 g/mol. Its IUPAC name is methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate
PubChem CID1185383
Molecular FormulaC18H13BrO6
Molecular Weight405.20 g/mol
Exact Mass403.99
IUPAC Namemethyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C18H13BrO6/c1-22-17(20)10-23-11-6-7-12-15(8-11)24-9-16(18(12)21)25-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3
InChIKeyMCWTWECOHQKHFB-UHFFFAOYSA-N
XLogP3.90
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate (CID 1185383) is methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate is COC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1.
What is the InChIKey of methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is MCWTWECOHQKHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO6/c1-22-17(20)10-23-11-6-7-12-15(8-11)24-9-16(18(12)21)25-14-5-3-2-4-13(14)19/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate?
methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 405.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1185383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).