methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate

C25H20O9 — CID 71825717

IUPACmethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C25H20O9/c1-33-19(30)10-14(12-5-3-2-4-6-12)20-17(28)11-18(29)21-22(31)23(32)24(34-25(20)21)13-7-8-15(26)16(27)9-13/h2-9,11,14,26-29,32H,10H2,1H3
InChIKeyATENMZAKVUILJJ-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.68
Rot. Bonds5

About methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate (PubChem CID 71825717) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
PubChem CID71825717
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Namemethyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C25H20O9/c1-33-19(30)10-14(12-5-3-2-4-6-12)20-17(28)11-18(29)21-22(31)23(32)24(34-25(20)21)13-7-8-15(26)16(27)9-13/h2-9,11,14,26-29,32H,10H2,1H3
InChIKeyATENMZAKVUILJJ-UHFFFAOYSA-N
XLogP3.68
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
CID 97488541
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-fluorophenyl)propanoate
CID 97488886
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 71826836
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(furan-2-yl)propanoate
CID 71827367
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 98885000
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
CID 98885334
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-quinolin-6-ylpropanoate
CID 75492497
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-[1-(2-methylpropyl)-2-oxoquinolin-3-yl]propanoate
CID 75492526
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 75491361
methyl (3R)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 98885073
methyl (3R)-3-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]propanoate
CID 99693652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate (CID 71825717) is methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate?
The InChIKey is ATENMZAKVUILJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O9/c1-33-19(30)10-14(12-5-3-2-4-6-12)20-17(28)11-18(29)21-22(31)23(32)24(34-25(20)21)13-7-8-15(26)16(27)9-13/h2-9,11,14,26-29,32H,10H2,1H3.
What are the key properties of methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate?
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate has a molecular weight of 464.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate is sourced from PubChem (CID 71825717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).