ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate

C25H17ClO7 — CID 2026580

IUPACethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H17ClO7/c1-2-30-24(28)15-5-9-18(10-6-15)32-22-14-31-21-13-19(11-12-20(21)23(22)27)33-25(29)16-3-7-17(26)8-4-16/h3-14H,2H2,1H3
InChIKeyICYUXLSHNCGLGG-UHFFFAOYSA-N
MW464.86 g/mol
LogP5.63
Rot. Bonds6

About ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate

ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2026580) has the molecular formula C25H17ClO7 and a molecular weight of 464.86 g/mol. Its IUPAC name is ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
PubChem CID2026580
Molecular FormulaC25H17ClO7
Molecular Weight464.86 g/mol
Exact Mass464.07
IUPAC Nameethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H17ClO7/c1-2-30-24(28)15-5-9-18(10-6-15)32-22-14-31-21-13-19(11-12-20(21)23(22)27)33-25(29)16-3-7-17(26)8-4-16/h3-14H,2H2,1H3
InChIKeyICYUXLSHNCGLGG-UHFFFAOYSA-N
XLogP5.63
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.86
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 5078635
[3-(4-methylphenoxy)-4-oxochromen-7-yl] 2-[(2S)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240604
propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2031724
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate (CID 2026580) is ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is ICYUXLSHNCGLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClO7/c1-2-30-24(28)15-5-9-18(10-6-15)32-22-14-31-21-13-19(11-12-20(21)23(22)27)33-25(29)16-3-7-17(26)8-4-16/h3-14H,2H2,1H3.
What are the key properties of ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate?
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 464.86 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2026580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).