2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

C23H28O6 — CID 91715643

IUPAC2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCCCCOc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OCCCC
InChIInChI=1S/C23H28O6/c1-3-5-9-27-19-8-7-15(11-21(19)28-10-6-4-2)20-14-18(26)23-17(25)12-16(24)13-22(23)29-20/h7-8,11-13,20,24-25H,3-6,9-10,14H2,1-2H3
InChIKeyMGERMVNXQFGWSJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP5.16
Rot. Bonds9

About 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 91715643) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID91715643
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESCCCCOc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OCCCC
InChIInChI=1S/C23H28O6/c1-3-5-9-27-19-8-7-15(11-21(19)28-10-6-4-2)20-14-18(26)23-17(25)12-16(24)13-22(23)29-20/h7-8,11-13,20,24-25H,3-6,9-10,14H2,1-2H3
InChIKeyMGERMVNXQFGWSJ-UHFFFAOYSA-N
XLogP5.16
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-2,3-dihydrochromen-4-one
CID 91737292
[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-methoxyphenyl] hexadecanoate
CID 101343762
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
potassium;(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;hydride
CID 173056573
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;bis(5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methyl-2,3-dihydrochromen-4-one);bis(5-hydroxy-2-(4-hydroxyphenyl)-7-methyl-2,3-dihydrochromen-4-one)
CID 161273005
5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 154812426
(2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212229
(2R)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 26250142

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one (CID 91715643) is 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one is CCCCOc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OCCCC.
What is the InChIKey of 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is MGERMVNXQFGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-3-5-9-27-19-8-7-15(11-21(19)28-10-6-4-2)20-14-18(26)23-17(25)12-16(24)13-22(23)29-20/h7-8,11-13,20,24-25H,3-6,9-10,14H2,1-2H3.
What are the key properties of 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one?
2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 400.47 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibutoxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 91715643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).