2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid

C21H18O8 — CID 23212601

IUPAC2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
SMILESC=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)O)c3)oc12
InChIInChI=1S/C21H18O8/c1-3-4-12-13(22)8-14(23)20-15(24)9-17(29-21(12)20)11-5-6-16(27-2)18(7-11)28-10-19(25)26/h3,5-9,22-23H,1,4,10H2,2H3,(H,25,26)
InChIKeyIYFZVWLQDHNWOL-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.07
Rot. Bonds7

About 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid

2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid (PubChem CID 23212601) has the molecular formula C21H18O8 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
PubChem CID23212601
Molecular FormulaC21H18O8
Molecular Weight398.37 g/mol
Exact Mass398.10
IUPAC Name2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
SMILESC=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)O)c3)oc12
InChIInChI=1S/C21H18O8/c1-3-4-12-13(22)8-14(23)20-15(24)9-17(29-21(12)20)11-5-6-16(27-2)18(7-11)28-10-19(25)26/h3,5-9,22-23H,1,4,10H2,2H3,(H,25,26)
InChIKeyIYFZVWLQDHNWOL-UHFFFAOYSA-N
XLogP3.07
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid (CID 23212601) is 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid is C=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)O)c3)oc12.
What is the InChIKey of 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid?
The InChIKey is IYFZVWLQDHNWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8/c1-3-4-12-13(22)8-14(23)20-15(24)9-17(29-21(12)20)11-5-6-16(27-2)18(7-11)28-10-19(25)26/h3,5-9,22-23H,1,4,10H2,2H3,(H,25,26).
What are the key properties of 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid?
2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid has a molecular weight of 398.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 23212601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).