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

C21H19BrO6 — CID 2005129

IUPACpropan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)OC(C)C)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C21H19BrO6/c1-12(2)26-19(23)11-25-14-8-9-15-18(10-14)27-13(3)21(20(15)24)28-17-7-5-4-6-16(17)22/h4-10,12H,11H2,1-3H3
InChIKeyAYHLTDHXCRONPO-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.99
Rot. Bonds6

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

propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 2005129) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID2005129
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Namepropan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCc1oc2cc(OCC(=O)OC(C)C)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C21H19BrO6/c1-12(2)26-19(23)11-25-14-8-9-15-18(10-14)27-13(3)21(20(15)24)28-17-7-5-4-6-16(17)22/h4-10,12H,11H2,1-3H3
InChIKeyAYHLTDHXCRONPO-UHFFFAOYSA-N
XLogP4.99
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 2000802
3-(2-bromophenoxy)-7-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2-methylchromen-4-one
CID 71710509
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N-[(2R)-2-hydroxypropyl]-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetamide
CID 41111264
ethyl (2R)-2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxypropanoate
CID 981923
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 2022720

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 2005129) is propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is Cc1oc2cc(OCC(=O)OC(C)C)ccc2c(=O)c1Oc1ccccc1Br.
What is the InChIKey of propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is AYHLTDHXCRONPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-12(2)26-19(23)11-25-14-8-9-15-18(10-14)27-13(3)21(20(15)24)28-17-7-5-4-6-16(17)22/h4-10,12H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 447.28 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 2005129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).