2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one

C23H26O11 — CID 171380544

IUPAC2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
SMILESO=c1c(O)c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(OCCO)c12
InChIInChI=1S/C23H26O11/c24-3-7-30-15-12-18(33-10-6-27)20-19(13-15)34-23(22(29)21(20)28)14-1-2-16(31-8-4-25)17(11-14)32-9-5-26/h1-2,11-13,24-27,29H,3-10H2
InChIKeyADDSRPUAUOLBIR-UHFFFAOYSA-N
MW478.45 g/mol
LogP0.65
Rot. Bonds13

About 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one

2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one (PubChem CID 171380544) has the molecular formula C23H26O11 and a molecular weight of 478.45 g/mol. Its IUPAC name is 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one.

Molecular Properties

Compound Name2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
PubChem CID171380544
Molecular FormulaC23H26O11
Molecular Weight478.45 g/mol
Exact Mass478.15
IUPAC Name2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one
SMILESO=c1c(O)c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(OCCO)c12
InChIInChI=1S/C23H26O11/c24-3-7-30-15-12-18(33-10-6-27)20-19(13-15)34-23(22(29)21(20)28)14-1-2-16(31-8-4-25)17(11-14)32-9-5-26/h1-2,11-13,24-27,29H,3-10H2
InChIKeyADDSRPUAUOLBIR-UHFFFAOYSA-N
XLogP0.65
TPSA168.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

[2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-4-oxochromen-3-yl] 2-acetyloxybenzoate
CID 154945305
2-(3-benzyl-4-hydroxyphenyl)-3,7-dihydroxy-5-(2-hydroxyethoxy)chromen-4-one
CID 162811970
[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
CID 172638054
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 91406757
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 59873247
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 97161179
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 131705964
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 125181625
5,7-bis(2-hydroxyethoxy)-2-[3-hydroxy-4-(2-hydroxyethoxy)phenyl]-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 50987653
undecasodium;[2-(3,4-disulfonatooxyphenyl)-5-[3-[5-[5-[3-[2-(3,4-disulfonatooxyphenyl)-4-oxo-3,7-disulfonatooxychromen-5-yl]oxypropoxy]-4-oxo-3,7-disulfonatooxychromen-2-yl]-2-sulfonatooxyphenoxy]propoxy]-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
CID 155524006
6-[3,5-dihydroxy-2-[3-(2-hydroxyethoxy)-4-methylphenyl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 149043981
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one?
The IUPAC name of 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one (CID 171380544) is 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one.
What is the SMILES notation for 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one?
The canonical SMILES for 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one is O=c1c(O)c(-c2ccc(OCCO)c(OCCO)c2)oc2cc(OCCO)cc(OCCO)c12.
What is the InChIKey of 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one?
The InChIKey is ADDSRPUAUOLBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O11/c24-3-7-30-15-12-18(33-10-6-27)20-19(13-15)34-23(22(29)21(20)28)14-1-2-16(31-8-4-25)17(11-14)32-9-5-26/h1-2,11-13,24-27,29H,3-10H2.
What are the key properties of 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one?
2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one has a molecular weight of 478.45 g/mol, XLogP of 0.65, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-hydroxy-5,7-bis(2-hydroxyethoxy)chromen-4-one is sourced from PubChem (CID 171380544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).