2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one

C22H24O5 — CID 118671021

IUPAC2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(CCCCC(C)=O)cc3O2)cc1O
InChIInChI=1S/C22H24O5/c1-14(23)5-3-4-6-15-7-9-17-18(24)13-21(27-22(17)11-15)16-8-10-20(26-2)19(25)12-16/h7-12,21,25H,3-6,13H2,1-2H3
InChIKeyFWDLKFCYNADREM-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.41
Rot. Bonds7

About 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one

2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one (PubChem CID 118671021) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one
PubChem CID118671021
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3ccc(CCCCC(C)=O)cc3O2)cc1O
InChIInChI=1S/C22H24O5/c1-14(23)5-3-4-6-15-7-9-17-18(24)13-21(27-22(17)11-15)16-8-10-20(26-2)19(25)12-16/h7-12,21,25H,3-6,13H2,1-2H3
InChIKeyFWDLKFCYNADREM-UHFFFAOYSA-N
XLogP4.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]pentanoic acid
CID 118672110
(2R)-2-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
CID 102145698
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
(2S)-6-(diethylaminomethyl)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 127028704
(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 16655803
2-(3,5-dihydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 73299305
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
4-(7-ethyl-4-oxo-2,3-dihydrochromen-2-yl)benzoic acid
CID 82047567
2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one;7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one;7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one;5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one;7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
CID 162207047
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 102497697

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one (CID 118671021) is 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3ccc(CCCCC(C)=O)cc3O2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one?
The InChIKey is FWDLKFCYNADREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(23)5-3-4-6-15-7-9-17-18(24)13-21(27-22(17)11-15)16-8-10-20(26-2)19(25)12-16/h7-12,21,25H,3-6,13H2,1-2H3.
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one?
2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one has a molecular weight of 368.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-7-(5-oxohexyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 118671021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).