5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one

C20H16O5 — CID 25170320

IUPAC5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
SMILESCC(C)(O)C#Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIInChI=1S/C20H16O5/c1-20(2,24)8-7-12-3-5-13(6-4-12)17-11-16(23)19-15(22)9-14(21)10-18(19)25-17/h3-6,9-11,21-22,24H,1-2H3
InChIKeyUKTPUSJGZPONIL-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.99
Rot. Bonds1

About 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one

5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one (PubChem CID 25170320) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
PubChem CID25170320
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
SMILESCC(C)(O)C#Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIInChI=1S/C20H16O5/c1-20(2,24)8-7-12-3-5-13(6-4-12)17-11-16(23)19-15(22)9-14(21)10-18(19)25-17/h3-6,9-11,21-22,24H,1-2H3
InChIKeyUKTPUSJGZPONIL-UHFFFAOYSA-N
XLogP2.99
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-[4-[2-(3-nitrophenyl)ethynyl]phenyl]chromen-4-one
CID 25170687
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504390
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5,7-dihydroxy-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
CID 172653209
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,7-dihydroxychromen-4-one
CID 25267158
5,7-dihydroxy-2-[4-hydroxy-3-(trideuteriomethoxy)phenyl]chromen-4-one
CID 71314865

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one (CID 25170320) is 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one is CC(C)(O)C#Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1.
What is the InChIKey of 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one?
The InChIKey is UKTPUSJGZPONIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-20(2,24)8-7-12-3-5-13(6-4-12)17-11-16(23)19-15(22)9-14(21)10-18(19)25-17/h3-6,9-11,21-22,24H,1-2H3.
What are the key properties of 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one?
5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one has a molecular weight of 336.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one is sourced from PubChem (CID 25170320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).