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

C22H13BrO6 — CID 23996254

IUPAC[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C22H13BrO6/c23-17-8-4-5-9-18(17)29-20-13-26-19-12-15(10-11-16(19)21(20)24)28-22(25)27-14-6-2-1-3-7-14/h1-13H
InChIKeyOPPGWWATFGKCGY-UHFFFAOYSA-N
MW453.24 g/mol
LogP5.93
Rot. Bonds4

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

[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate (PubChem CID 23996254) has the molecular formula C22H13BrO6 and a molecular weight of 453.24 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
PubChem CID23996254
Molecular FormulaC22H13BrO6
Molecular Weight453.24 g/mol
Exact Mass451.99
IUPAC Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C22H13BrO6/c23-17-8-4-5-9-18(17)29-20-13-26-19-12-15(10-11-16(19)21(20)24)28-22(25)27-14-6-2-1-3-7-14/h1-13H
InChIKeyOPPGWWATFGKCGY-UHFFFAOYSA-N
XLogP5.93
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.24
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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] 2-methoxybenzoate
CID 1181326
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)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
CID 2018465
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 20984792

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate (CID 23996254) is [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate?
The InChIKey is OPPGWWATFGKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO6/c23-17-8-4-5-9-18(17)29-20-13-26-19-12-15(10-11-16(19)21(20)24)28-22(25)27-14-6-2-1-3-7-14/h1-13H.
What are the key properties of [3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate?
[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate has a molecular weight of 453.24 g/mol, XLogP of 5.93, 4 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] phenyl carbonate is sourced from PubChem (CID 23996254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).