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

C27H24O6 — CID 97425392

IUPACmethyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C27H24O6/c1-15-4-5-18(12-16(15)2)21(13-24(30)32-3)25-23(29)11-10-20-26(31)22(14-33-27(20)25)17-6-8-19(28)9-7-17/h4-12,14,21,28-29H,13H2,1-3H3/t21-/m1/s1
InChIKeyDLVNYBCESLTWRU-OAQYLSRUSA-N
MW444.48 g/mol
LogP5.18
Rot. Bonds5

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

methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate (PubChem CID 97425392) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
PubChem CID97425392
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Namemethyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12
InChIInChI=1S/C27H24O6/c1-15-4-5-18(12-16(15)2)21(13-24(30)32-3)25-23(29)11-10-20-26(31)22(14-33-27(20)25)17-6-8-19(28)9-7-17/h4-12,14,21,28-29H,13H2,1-3H3/t21-/m1/s1
InChIKeyDLVNYBCESLTWRU-OAQYLSRUSA-N
XLogP5.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The IUPAC name of methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate (CID 97425392) is methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate.
What is the SMILES notation for methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The canonical SMILES for methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate is COC(=O)C[C@H](c1ccc(C)c(C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12.
What is the InChIKey of methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
The InChIKey is DLVNYBCESLTWRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24O6/c1-15-4-5-18(12-16(15)2)21(13-24(30)32-3)25-23(29)11-10-20-26(31)22(14-33-27(20)25)17-6-8-19(28)9-7-17/h4-12,14,21,28-29H,13H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate?
methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate has a molecular weight of 444.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3,4-dimethylphenyl)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]propanoate is sourced from PubChem (CID 97425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).