3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one

C23H14Br2O5 — CID 2018465

IUPAC3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
SMILESO=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(Br)cc1
InChIInChI=1S/C23H14Br2O5/c24-15-7-5-14(6-8-15)19(26)12-28-16-9-10-17-21(11-16)29-13-22(23(17)27)30-20-4-2-1-3-18(20)25/h1-11,13H,12H2
InChIKeyWWJFYXNPPQTINC-UHFFFAOYSA-N
MW530.17 g/mol
LogP6.37
Rot. Bonds6

About 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one

3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one (PubChem CID 2018465) has the molecular formula C23H14Br2O5 and a molecular weight of 530.17 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
PubChem CID2018465
Molecular FormulaC23H14Br2O5
Molecular Weight530.17 g/mol
Exact Mass527.92
IUPAC Name3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
SMILESO=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(Br)cc1
InChIInChI=1S/C23H14Br2O5/c24-15-7-5-14(6-8-15)19(26)12-28-16-9-10-17-21(11-16)29-13-22(23(17)27)30-20-4-2-1-3-18(20)25/h1-11,13H,12H2
InChIKeyWWJFYXNPPQTINC-UHFFFAOYSA-N
XLogP6.37
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.17
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
CID 1307439
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
3-(2-ethoxyphenoxy)-7-(2-methylprop-2-enoxy)chromen-4-one
CID 984812
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetate
CID 7139399
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one (CID 2018465) is 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one is O=C(COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccc(Br)cc1.
What is the InChIKey of 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one?
The InChIKey is WWJFYXNPPQTINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br2O5/c24-15-7-5-14(6-8-15)19(26)12-28-16-9-10-17-21(11-16)29-13-22(23(17)27)30-20-4-2-1-3-18(20)25/h1-11,13H,12H2.
What are the key properties of 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one?
3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one has a molecular weight of 530.17 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one is sourced from PubChem (CID 2018465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).