5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid

C33H46O7 — CID 25173870

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C18H36O2.C15H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h2-17H2,1H3,(H,19,20);1-7,16-18H
InChIKeyNOULUIITGLGSIA-UHFFFAOYSA-N
MW554.72 g/mol
LogP8.91
Rot. Bonds17

About 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid

5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid (PubChem CID 25173870) has the molecular formula C33H46O7 and a molecular weight of 554.72 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
PubChem CID25173870
Molecular FormulaC33H46O7
Molecular Weight554.72 g/mol
Exact Mass554.32
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C18H36O2.C15H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h2-17H2,1H3,(H,19,20);1-7,16-18H
InChIKeyNOULUIITGLGSIA-UHFFFAOYSA-N
XLogP8.91
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 11650051
8-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoctanoic acid
CID 172994915
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid;6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
CID 85469591
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenyl]boronic acid
CID 71504390
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
5,7-dihydroxy-2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]chromen-4-one
CID 25170320

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid (CID 25173870) is 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid?
The InChIKey is NOULUIITGLGSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C15H10O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h2-17H2,1H3,(H,19,20);1-7,16-18H.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid?
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid has a molecular weight of 554.72 g/mol, XLogP of 8.91, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid is sourced from PubChem (CID 25173870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).