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

C22H12Br2O5 — CID 2024878

IUPAC[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1Br
InChIInChI=1S/C22H12Br2O5/c23-16-6-2-1-5-14(16)22(26)28-13-9-10-15-19(11-13)27-12-20(21(15)25)29-18-8-4-3-7-17(18)24/h1-12H
InChIKeyQQBAOUKFLYEAJR-UHFFFAOYSA-N
MW516.14 g/mol
LogP6.33
Rot. Bonds4

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

[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate (PubChem CID 2024878) has the molecular formula C22H12Br2O5 and a molecular weight of 516.14 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
PubChem CID2024878
Molecular FormulaC22H12Br2O5
Molecular Weight516.14 g/mol
Exact Mass513.91
IUPAC Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
SMILESO=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1Br
InChIInChI=1S/C22H12Br2O5/c23-16-6-2-1-5-14(16)22(26)28-13-9-10-15-19(11-13)27-12-20(21(15)25)29-18-8-4-3-7-17(18)24/h1-12H
InChIKeyQQBAOUKFLYEAJR-UHFFFAOYSA-N
XLogP6.33
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.14
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
CID 1307439
2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
CID 2018465
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
CID 1179727
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate (CID 2024878) is [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate is O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccccc1Br.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate?
The InChIKey is QQBAOUKFLYEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2O5/c23-16-6-2-1-5-14(16)22(26)28-13-9-10-15-19(11-13)27-12-20(21(15)25)29-18-8-4-3-7-17(18)24/h1-12H.
What are the key properties of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate?
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate has a molecular weight of 516.14 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate is sourced from PubChem (CID 2024878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).