[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate

C23H24O9 — CID 19049260

IUPAC[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC(O)CO)cc3o2)cc1OC(=O)C(C)C
InChIInChI=1S/C23H24O9/c1-12(2)23(28)32-20-6-13(4-5-18(20)29-3)19-9-17(27)22-16(26)7-15(8-21(22)31-19)30-11-14(25)10-24/h4-9,12,14,24-26H,10-11H2,1-3H3
InChIKeyMLNIVWHAPSNYGV-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.47
Rot. Bonds8

About [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate

[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 19049260) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
PubChem CID19049260
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC(O)CO)cc3o2)cc1OC(=O)C(C)C
InChIInChI=1S/C23H24O9/c1-12(2)23(28)32-20-6-13(4-5-18(20)29-3)19-9-17(27)22-16(26)7-15(8-21(22)31-19)30-11-14(25)10-24/h4-9,12,14,24-26H,10-11H2,1-3H3
InChIKeyMLNIVWHAPSNYGV-UHFFFAOYSA-N
XLogP2.47
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dihydroxypropoxy)-5-hydroxy-2-(4-methoxy-3-propoxyphenyl)chromen-4-one
CID 19049226
2-[4-(2,3-dihydroxypropoxy)phenyl]-5-methoxy-7-methylchromen-4-one
CID 130230703
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-5-yl] 2-methylpropanoate
CID 44610153
2-(3-chloro-4-methoxyphenyl)-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 59152476
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131

Frequently Asked Questions

What is the IUPAC name of [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate (CID 19049260) is [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate is COc1ccc(-c2cc(=O)c3c(O)cc(OCC(O)CO)cc3o2)cc1OC(=O)C(C)C.
What is the InChIKey of [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is MLNIVWHAPSNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O9/c1-12(2)23(28)32-20-6-13(4-5-18(20)29-3)19-9-17(27)22-16(26)7-15(8-21(22)31-19)30-11-14(25)10-24/h4-9,12,14,24-26H,10-11H2,1-3H3.
What are the key properties of [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate?
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 444.44 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate is sourced from PubChem (CID 19049260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).