3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one

C29H38O4 — CID 58307678

IUPAC3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
SMILESCCCCCCCCCCCCCc1ccc2oc(-c3ccc(O)c(C)c3)c(O)c(=O)c2c1
InChIInChI=1S/C29H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-26-24(20-22)27(31)28(32)29(33-26)23-16-17-25(30)21(2)19-23/h15-20,30,32H,3-14H2,1-2H3
InChIKeyBFGHBFZCFCOKCF-UHFFFAOYSA-N
MW450.62 g/mol
LogP8.03
Rot. Bonds13

About 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one

3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one (PubChem CID 58307678) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one.

Molecular Properties

Compound Name3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
PubChem CID58307678
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one
SMILESCCCCCCCCCCCCCc1ccc2oc(-c3ccc(O)c(C)c3)c(O)c(=O)c2c1
InChIInChI=1S/C29H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-26-24(20-22)27(31)28(32)29(33-26)23-16-17-25(30)21(2)19-23/h15-20,30,32H,3-14H2,1-2H3
InChIKeyBFGHBFZCFCOKCF-UHFFFAOYSA-N
XLogP8.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58307669
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CID 66521692
2-methyl-4-octadecylphenol
CID 3022311
7-hexyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 123768605
2-(3,4-dihydroxyphenyl)-3-hydroxy-6-methylchromen-4-one
CID 18372894
[2-[4-(dibutylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-trimethylazanium
CID 101356092
magnesium 2-(3,4-dimethylphenyl)-3-hydroxychromen-4-one
CID 19939019
4-butyl-2-methylphenol
CID 10964856
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
[2-[4-(dimethylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]-dimethyl-octylazanium
CID 101406229
[2-[4-(dioctylamino)phenyl]-3-hydroxy-4-oxochromen-6-yl]methyl-dimethyl-(3-sulfopropyl)azanium
CID 177452451

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one?
The IUPAC name of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one (CID 58307678) is 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one.
What is the SMILES notation for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one?
The canonical SMILES for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one is CCCCCCCCCCCCCc1ccc2oc(-c3ccc(O)c(C)c3)c(O)c(=O)c2c1.
What is the InChIKey of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one?
The InChIKey is BFGHBFZCFCOKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-15-18-26-24(20-22)27(31)28(32)29(33-26)23-16-17-25(30)21(2)19-23/h15-20,30,32H,3-14H2,1-2H3.
What are the key properties of 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one?
3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one has a molecular weight of 450.62 g/mol, XLogP of 8.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(4-hydroxy-3-methylphenyl)-6-tridecylchromen-4-one is sourced from PubChem (CID 58307678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).