[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate

C27H18O8 — CID 1179727

IUPAC[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCCOc1ccccc1Oc1coc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1=O
InChIInChI=1S/C27H18O8/c1-2-31-21-9-5-6-10-22(21)34-24-15-32-23-14-17(11-12-18(23)25(24)28)33-26(29)19-13-16-7-3-4-8-20(16)35-27(19)30/h3-15H,2H2,1H3
InChIKeyIZYRKNOGBQRCHD-UHFFFAOYSA-N
MW470.43 g/mol
LogP5.31
Rot. Bonds6

About [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate

[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate (PubChem CID 1179727) has the molecular formula C27H18O8 and a molecular weight of 470.43 g/mol. Its IUPAC name is [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
PubChem CID1179727
Molecular FormulaC27H18O8
Molecular Weight470.43 g/mol
Exact Mass470.10
IUPAC Name[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate
SMILESCCOc1ccccc1Oc1coc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1=O
InChIInChI=1S/C27H18O8/c1-2-31-21-9-5-6-10-22(21)34-24-15-32-23-14-17(11-12-18(23)25(24)28)33-26(29)19-13-16-7-3-4-8-20(16)35-27(19)30/h3-15H,2H2,1H3
InChIKeyIZYRKNOGBQRCHD-UHFFFAOYSA-N
XLogP5.31
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
3-(2-ethoxyphenoxy)-7-(2-methylprop-2-enoxy)chromen-4-one
CID 984812
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
2-[[2-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetate
CID 7139399
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 2792994
(3-carbamoyl-2-oxochromen-7-yl) 2-(2-ethoxyphenoxy)acetate
CID 19186836

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate (CID 1179727) is [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate is CCOc1ccccc1Oc1coc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2c1=O.
What is the InChIKey of [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate?
The InChIKey is IZYRKNOGBQRCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O8/c1-2-31-21-9-5-6-10-22(21)34-24-15-32-23-14-17(11-12-18(23)25(24)28)33-26(29)19-13-16-7-3-4-8-20(16)35-27(19)30/h3-15H,2H2,1H3.
What are the key properties of [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate?
[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate has a molecular weight of 470.43 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenoxy)-4-oxochromen-7-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 1179727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).