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

C26H20O8 — CID 2003790

IUPAC[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
SMILESCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1
InChIInChI=1S/C26H20O8/c1-3-31-25(28)16-8-10-17(11-9-16)33-23-15-32-22-14-18(12-13-19(22)24(23)27)34-26(29)20-6-4-5-7-21(20)30-2/h4-15H,3H2,1-2H3
InChIKeyWHFAMCAHTYYWLB-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.99
Rot. Bonds7

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

[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate (PubChem CID 2003790) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
PubChem CID2003790
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
SMILESCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1
InChIInChI=1S/C26H20O8/c1-3-31-25(28)16-8-10-17(11-9-16)33-23-15-32-22-14-18(12-13-19(22)24(23)27)34-26(29)20-6-4-5-7-21(20)30-2/h4-15H,3H2,1-2H3
InChIKeyWHFAMCAHTYYWLB-UHFFFAOYSA-N
XLogP4.99
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
CID 2011635
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150
[3-(4-methylphenoxy)-4-oxochromen-7-yl] 2-[(2S)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240604
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
CID 1179727
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The IUPAC name of [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate (CID 2003790) is [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate.
What is the SMILES notation for [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The canonical SMILES for [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate is CCOC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
The InChIKey is WHFAMCAHTYYWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c1-3-31-25(28)16-8-10-17(11-9-16)33-23-15-32-22-14-18(12-13-19(22)24(23)27)34-26(29)20-6-4-5-7-21(20)30-2/h4-15H,3H2,1-2H3.
What are the key properties of [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate?
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate has a molecular weight of 460.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate is sourced from PubChem (CID 2003790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).