ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate

C18H14O6 — CID 15486887

IUPACethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C18H14O6/c1-2-23-18(22)17-15(10-3-5-11(19)6-4-10)16(21)13-8-7-12(20)9-14(13)24-17/h3-9,19-20H,2H2,1H3
InChIKeyFCKQCEATVGCENM-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.05
Rot. Bonds3

About ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate

ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate (PubChem CID 15486887) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
PubChem CID15486887
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Nameethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C18H14O6/c1-2-23-18(22)17-15(10-3-5-11(19)6-4-10)16(21)13-8-7-12(20)9-14(13)24-17/h3-9,19-20H,2H2,1H3
InChIKeyFCKQCEATVGCENM-UHFFFAOYSA-N
XLogP3.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(4-bromophenyl)-7-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305750
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
CID 1305749
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
diethyl 3-(4-hydroxyphenyl)-5-methylfuran-2,4-dicarboxylate
CID 102318443
ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 5380187
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
CID 160975514
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
3-(4-chlorophenyl)-7-hydroxy-2-pentan-3-ylchromen-4-one
CID 11660182
ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
CID 854591
ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
CID 5159013

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate (CID 15486887) is ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1.
What is the InChIKey of ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
The InChIKey is FCKQCEATVGCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-2-23-18(22)17-15(10-3-5-11(19)6-4-10)16(21)13-8-7-12(20)9-14(13)24-17/h3-9,19-20H,2H2,1H3.
What are the key properties of ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate?
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 15486887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).