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

C23H15BrO6 — CID 1181326

IUPAC[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C23H15BrO6/c1-27-18-8-4-2-6-16(18)23(26)29-14-10-11-15-20(12-14)28-13-21(22(15)25)30-19-9-5-3-7-17(19)24/h2-13H,1H3
InChIKeyRVLYEIOXJOQTAA-UHFFFAOYSA-N
MW467.27 g/mol
LogP5.58
Rot. Bonds5

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

[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate (PubChem CID 1181326) has the molecular formula C23H15BrO6 and a molecular weight of 467.27 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
PubChem CID1181326
Molecular FormulaC23H15BrO6
Molecular Weight467.27 g/mol
Exact Mass466.01
IUPAC Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C23H15BrO6/c1-27-18-8-4-2-6-16(18)23(26)29-14-10-11-15-20(12-14)28-13-21(22(15)25)30-19-9-5-3-7-17(19)24/h2-13H,1H3
InChIKeyRVLYEIOXJOQTAA-UHFFFAOYSA-N
XLogP5.58
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.27
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromobenzoate
CID 2024878
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
CID 1307439
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
CID 2018465
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
CID 1179727
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate (CID 1181326) is [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The InChIKey is RVLYEIOXJOQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrO6/c1-27-18-8-4-2-6-16(18)23(26)29-14-10-11-15-20(12-14)28-13-21(22(15)25)30-19-9-5-3-7-17(19)24/h2-13H,1H3.
What are the key properties of [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate has a molecular weight of 467.27 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate is sourced from PubChem (CID 1181326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).