ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate

C25H20O6 — CID 67279205

IUPACethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)cc1
InChIInChI=1S/C25H20O6/c1-2-29-25(28)18-5-3-16(4-6-18)14-30-20-11-12-21-23(13-20)31-15-22(24(21)27)17-7-9-19(26)10-8-17/h3-13,15,26H,2,14H2,1H3
InChIKeyHWZHNWHEZHACDC-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.92
Rot. Bonds6

About ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate

ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 67279205) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID67279205
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Nameethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)cc1
InChIInChI=1S/C25H20O6/c1-2-29-25(28)18-5-3-16(4-6-18)14-30-20-11-12-21-23(13-20)31-15-22(24(21)27)17-7-9-19(26)10-8-17/h3-13,15,26H,2,14H2,1H3
InChIKeyHWZHNWHEZHACDC-UHFFFAOYSA-N
XLogP4.92
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606495
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518
ethyl 2-[4-oxo-3-(4-propoxyphenyl)chromen-7-yl]oxypropanoate
CID 3922235
[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-(diethylamino)acetate;hydrochloride
CID 71572195
7-hex-5-enoxy-3-(4-hydroxyphenyl)chromen-4-one
CID 10925737
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one;[3-(4-hydroxyphenyl)-4-oxochromen-7-yl] 2-chloroacetate
CID 158879898

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate (CID 67279205) is ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate is CCOC(=O)c1ccc(COc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)cc1.
What is the InChIKey of ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is HWZHNWHEZHACDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-2-29-25(28)18-5-3-16(4-6-18)14-30-20-11-12-21-23(13-20)31-15-22(24(21)27)17-7-9-19(26)10-8-17/h3-13,15,26H,2,14H2,1H3.
What are the key properties of ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate?
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 416.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 67279205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).