5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one

C21H18N2O5 — CID 24971216

IUPAC5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3ccnc3)cc(O)c12
InChIInChI=1S/C21H18N2O5/c24-15-4-2-14(3-5-15)17-12-28-19-11-16(10-18(25)20(19)21(17)26)27-9-1-7-23-8-6-22-13-23/h2-6,8,10-13,24-25H,1,7,9H2
InChIKeyHABOPTAQEPXHEO-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.54
Rot. Bonds6

About 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one

5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one (PubChem CID 24971216) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one.

Molecular Properties

Compound Name5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
PubChem CID24971216
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3ccnc3)cc(O)c12
InChIInChI=1S/C21H18N2O5/c24-15-4-2-14(3-5-15)17-12-28-19-11-16(10-18(25)20(19)21(17)26)27-9-1-7-23-8-6-22-13-23/h2-6,8,10-13,24-25H,1,7,9H2
InChIKeyHABOPTAQEPXHEO-UHFFFAOYSA-N
XLogP3.54
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
CID 66722646
CID 66722646
5-hydroxy-7-(4-oxo-4-piperazin-1-ylbutoxy)-3-phenylchromen-4-one
CID 10949584
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 141346577
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;bis(pyridine-4-carboxamide)
CID 139061674
3-ethyl-4-[4-(2-imidazol-1-ylethoxy)phenyl]phenol
CID 137341712
7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 54322153
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
5-hydroxy-7-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 141259926
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 15940724

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one?
The IUPAC name of 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one (CID 24971216) is 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one.
What is the SMILES notation for 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one?
The canonical SMILES for 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one is O=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3ccnc3)cc(O)c12.
What is the InChIKey of 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one?
The InChIKey is HABOPTAQEPXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-15-4-2-14(3-5-15)17-12-28-19-11-16(10-18(25)20(19)21(17)26)27-9-1-7-23-8-6-22-13-23/h2-6,8,10-13,24-25H,1,7,9H2.
What are the key properties of 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one?
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one has a molecular weight of 378.38 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one is sourced from PubChem (CID 24971216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).