[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate

C18H14O6 — CID 24993131

IUPAC[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C18H14O6/c1-10(19)23-13-7-14(20)18-15(21)9-16(24-17(18)8-13)11-3-5-12(22-2)6-4-11/h3-9,20H,1-2H3
InChIKeyPLFMUTQRRSDINC-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.10
Rot. Bonds3

About [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate

[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (PubChem CID 24993131) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
PubChem CID24993131
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C18H14O6/c1-10(19)23-13-7-14(20)18-15(21)9-16(24-17(18)8-13)11-3-5-12(22-2)6-4-11/h3-9,20H,1-2H3
InChIKeyPLFMUTQRRSDINC-UHFFFAOYSA-N
XLogP3.10
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 162873307
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 5320646
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
[4,5-dihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 162855199
2-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-5-hydroxy-7-methoxychromen-4-one
CID 169245770
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
CID 15559079

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (CID 24993131) is [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is COc1ccc(-c2cc(=O)c3c(O)cc(OC(C)=O)cc3o2)cc1.
What is the InChIKey of [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The InChIKey is PLFMUTQRRSDINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-10(19)23-13-7-14(20)18-15(21)9-16(24-17(18)8-13)11-3-5-12(22-2)6-4-11/h3-9,20H,1-2H3.
What are the key properties of [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate has a molecular weight of 326.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 24993131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).