ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one

C22H18O9 — CID 160975514

IUPACethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
SMILESCCOC(=O)c1cc(=O)c2ccc(O)cc2o1.O=c1cc(CO)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5.C10H8O4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11;11-5-7-4-9(13)8-2-1-6(12)3-10(8)14-7/h3-6,13H,2H2,1H3;1-4,11-12H,5H2
InChIKeySYUSXYOYJYFURB-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.67
Rot. Bonds3

About ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one

ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one (PubChem CID 160975514) has the molecular formula C22H18O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one.

Molecular Properties

Compound Nameethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
PubChem CID160975514
Molecular FormulaC22H18O9
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Nameethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one
SMILESCCOC(=O)c1cc(=O)c2ccc(O)cc2o1.O=c1cc(CO)oc2cc(O)ccc12
InChIInChI=1S/C12H10O5.C10H8O4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11;11-5-7-4-9(13)8-2-1-6(12)3-10(8)14-7/h3-6,13H,2H2,1H3;1-4,11-12H,5H2
InChIKeySYUSXYOYJYFURB-UHFFFAOYSA-N
XLogP2.67
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-ethyl-4-oxochromene-2-carboxylate
CID 22924455
ethyl 7-iodo-4-oxochromene-2-carboxylate
CID 119089265
ethyl 6-amino-7-hydroxy-4-oxochromene-2-carboxylate
CID 5377214
ethyl 8-bromo-7-hydroxy-4-oxochromene-2-carboxylate
CID 628562
ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
CID 854591
7-hydroxy-2-[(4-hydroxyphenyl)methyl]chromen-4-one
CID 10084377
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
ethyl 7-amino-4-oxo-8-propylchromene-2-carboxylate
CID 2801547
ethyl 7-hydroxy-6-nitro-4-oxochromene-2-carboxylate
CID 5378077
7-hydroxy-2-[(4-methoxyphenyl)methyl]chromen-4-one
CID 10708015
ethyl 8-(hydroxymethyl)-[1]benzofuro[3,2-e][1]benzofuran-2-carboxylate
CID 15170239

Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one?
The IUPAC name of ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one (CID 160975514) is ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one.
What is the SMILES notation for ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one?
The canonical SMILES for ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one is CCOC(=O)c1cc(=O)c2ccc(O)cc2o1.O=c1cc(CO)oc2cc(O)ccc12.
What is the InChIKey of ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one?
The InChIKey is SYUSXYOYJYFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5.C10H8O4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11;11-5-7-4-9(13)8-2-1-6(12)3-10(8)14-7/h3-6,13H,2H2,1H3;1-4,11-12H,5H2.
What are the key properties of ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one?
ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one has a molecular weight of 426.38 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-4-oxochromene-2-carboxylate;7-hydroxy-2-(hydroxymethyl)chromen-4-one is sourced from PubChem (CID 160975514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).