ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate

C19H16O7 — CID 5380187

IUPACethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3
InChIKeyWIXLQXLEPYJDRJ-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.06
Rot. Bonds4

About ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate

ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate (PubChem CID 5380187) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
PubChem CID5380187
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Nameethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)cc1
InChIInChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3
InChIKeyWIXLQXLEPYJDRJ-UHFFFAOYSA-N
XLogP3.06
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15598743
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
ethyl 5,7-dihydroxy-4-oxochromene-3-carboxylate
CID 46886209
anisole;3,5,7-trihydroxy-2-methylchromen-4-one
CID 162742274
ethyl 6-ethoxy-4-hydroxy-3-methyl-1-benzofuran-2-carboxylate
CID 19861186
diethyl 3-(4-hydroxyphenyl)-5-methylfuran-2,4-dicarboxylate
CID 102318443
ethyl 7-hydroxy-5-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromene-2-carboxylate
CID 5389034
2-[2-[3-[5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromen-2-yl]propylamino]ethyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68662205
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate (CID 5380187) is ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate?
The InChIKey is WIXLQXLEPYJDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-3-25-19(23)18-15(10-4-6-12(24-2)7-5-10)17(22)16-13(21)8-11(20)9-14(16)26-18/h4-9,20-21H,3H2,1-2H3.
What are the key properties of ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate?
ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dihydroxy-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate is sourced from PubChem (CID 5380187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).