methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate

C26H22O6 — CID 97424024

IUPACmethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C26H22O6/c1-15-3-5-16(6-4-15)20(13-23(29)31-2)24-22(28)12-11-19-25(30)21(14-32-26(19)24)17-7-9-18(27)10-8-17/h3-12,14,20,27-28H,13H2,1-2H3/t20-/m1/s1
InChIKeyMMMDMGIDPUTDKC-HXUWFJFHSA-N
MW430.46 g/mol
LogP4.87
Rot. Bonds5

About methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate

methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate (PubChem CID 97424024) has the molecular formula C26H22O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
PubChem CID97424024
Molecular FormulaC26H22O6
Molecular Weight430.46 g/mol
Exact Mass430.14
IUPAC Namemethyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C26H22O6/c1-15-3-5-16(6-4-15)20(13-23(29)31-2)24-22(28)12-11-19-25(30)21(14-32-26(19)24)17-7-9-18(27)10-8-17/h3-12,14,20,27-28H,13H2,1-2H3/t20-/m1/s1
InChIKeyMMMDMGIDPUTDKC-HXUWFJFHSA-N
XLogP4.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-methoxy-3-oxopropyl]benzoate
CID 71826380
methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97425392
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-propan-2-yloxyphenyl)propanoate
CID 97424715
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
CID 97424866
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl (3R)-3-(4-hydroxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
CID 96558771
7-hydroxy-3-(4-hydroxyphenyl)-8-prop-2-enoxychromen-4-one
CID 10968910
(3R)-3-[3-(2-fluorophenyl)-7-hydroxy-4-oxochromen-8-yl]-3-pyridin-3-ylpropanoic acid
CID 125122374
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate (CID 97424024) is methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate is COC(=O)C[C@H](c1ccc(C)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate?
The InChIKey is MMMDMGIDPUTDKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22O6/c1-15-3-5-16(6-4-15)20(13-23(29)31-2)24-22(28)12-11-19-25(30)21(14-32-26(19)24)17-7-9-18(27)10-8-17/h3-12,14,20,27-28H,13H2,1-2H3/t20-/m1/s1.
What are the key properties of methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate?
methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate has a molecular weight of 430.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 97424024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).