ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate

C24H22BrClO7 — CID 165062483

IUPACethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
SMILESCCOC(=O)C(=O)CCCCOc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC)cc1Br
InChIInChI=1S/C24H22BrClO7/c1-3-31-24(29)18(27)9-4-5-10-32-22-11-15(20(30-2)12-16(22)25)21-13-19(28)14-7-6-8-17(26)23(14)33-21/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyRKTSLQGQMZCFHA-UHFFFAOYSA-N
MW537.79 g/mol
LogP5.57
Rot. Bonds10

About ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate

ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate (PubChem CID 165062483) has the molecular formula C24H22BrClO7 and a molecular weight of 537.79 g/mol. Its IUPAC name is ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
PubChem CID165062483
Molecular FormulaC24H22BrClO7
Molecular Weight537.79 g/mol
Exact Mass536.02
IUPAC Nameethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate
SMILESCCOC(=O)C(=O)CCCCOc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC)cc1Br
InChIInChI=1S/C24H22BrClO7/c1-3-31-24(29)18(27)9-4-5-10-32-22-11-15(20(30-2)12-16(22)25)21-13-19(28)14-7-6-8-17(26)23(14)33-21/h6-8,11-13H,3-5,9-10H2,1-2H3
InChIKeyRKTSLQGQMZCFHA-UHFFFAOYSA-N
XLogP5.57
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate with MolForge

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Related Compounds

2-[3-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]propylamino]-2-oxoacetic acid
CID 154647338
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]acetic acid
CID 154647312
[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-ethoxyphenyl] propaneperoxoate
CID 156786029
[5-bromo-2-(8-chloro-4-oxochromen-2-yl)-4-methylphenyl] propanoate
CID 146460592
2-[3-(3-aminopropoxy)-4-bromo-2-methoxyphenyl]-8-chlorochromen-4-one
CID 154647340
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
2-[3-[5-(8-chloro-4-oxochromen-2-yl)-4-methoxy-2-methylphenoxy]propoxy]-3,3-dimethylbutanoic acid
CID 174198648
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
1-tert-butyl-3-[2-[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]ethoxy]cyclobutane-1-carboxylic acid
CID 174198239
[2-chloro-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenyl] cyclobutanecarboperoxoate
CID 175149245

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate?
The IUPAC name of ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate (CID 165062483) is ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate.
What is the SMILES notation for ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate?
The canonical SMILES for ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate is CCOC(=O)C(=O)CCCCOc1cc(-c2cc(=O)c3cccc(Cl)c3o2)c(OC)cc1Br.
What is the InChIKey of ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate?
The InChIKey is RKTSLQGQMZCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClO7/c1-3-31-24(29)18(27)9-4-5-10-32-22-11-15(20(30-2)12-16(22)25)21-13-19(28)14-7-6-8-17(26)23(14)33-21/h6-8,11-13H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate?
ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate has a molecular weight of 537.79 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-bromo-5-(8-chloro-4-oxochromen-2-yl)-4-methoxyphenoxy]-2-oxohexanoate is sourced from PubChem (CID 165062483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).