3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one

C27H34O5 — CID 58307669

IUPAC3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
SMILESCc1cc(-c2oc3ccc(CCCCCCCCCCCO)cc3c(=O)c2O)ccc1O
InChIInChI=1S/C27H34O5/c1-19-17-21(13-14-23(19)29)27-26(31)25(30)22-18-20(12-15-24(22)32-27)11-9-7-5-3-2-4-6-8-10-16-28/h12-15,17-18,28-29,31H,2-11,16H2,1H3
InChIKeyIDJMTHACISSTPG-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.23
Rot. Bonds12

About 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one

3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one (PubChem CID 58307669) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
PubChem CID58307669
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one
SMILESCc1cc(-c2oc3ccc(CCCCCCCCCCCO)cc3c(=O)c2O)ccc1O
InChIInChI=1S/C27H34O5/c1-19-17-21(13-14-23(19)29)27-26(31)25(30)22-18-20(12-15-24(22)32-27)11-9-7-5-3-2-4-6-8-10-16-28/h12-15,17-18,28-29,31H,2-11,16H2,1H3
InChIKeyIDJMTHACISSTPG-UHFFFAOYSA-N
XLogP6.23
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
CID 58307678
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-propylchromen-4-one
CID 66521692
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(13-hydroxytridecyl)-7-methoxychromen-4-one
CID 68830960
magnesium 2-(3,4-dimethylphenyl)-3-hydroxychromen-4-one
CID 19939019
5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
CID 163023602
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
3-hydroxy-2-(4-imidazol-1-ylphenyl)-6-(2-oxopropyl)chromen-4-one
CID 58097571
[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
CID 101356092
2-methyl-4-octadecylphenol
CID 3022311
2-(3,4-dimethoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58427526

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one?
The IUPAC name of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one (CID 58307669) is 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one?
The canonical SMILES for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one is Cc1cc(-c2oc3ccc(CCCCCCCCCCCO)cc3c(=O)c2O)ccc1O.
What is the InChIKey of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one?
The InChIKey is IDJMTHACISSTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O5/c1-19-17-21(13-14-23(19)29)27-26(31)25(30)22-18-20(12-15-24(22)32-27)11-9-7-5-3-2-4-6-8-10-16-28/h12-15,17-18,28-29,31H,2-11,16H2,1H3.
What are the key properties of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one?
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one has a molecular weight of 438.56 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-(11-hydroxyundecyl)chromen-4-one is sourced from PubChem (CID 58307669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).