2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane

C24H32O5 — CID 142964351

IUPAC2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
SMILESCC(C)(O)C(=O)c1ccc(C(O)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCC
InChIInChI=1S/C21H24O5.C3H8/c1-20(2,25)18(23)15-9-5-13(6-10-15)17(22)14-7-11-16(12-8-14)19(24)21(3,4)26;1-3-2/h5-12,17,22,25-26H,1-4H3;3H2,1-2H3
InChIKeyNADASEZRWFNLNU-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.09
Rot. Bonds6

About 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane

2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane (PubChem CID 142964351) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane.

Molecular Properties

Compound Name2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
PubChem CID142964351
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane
SMILESCC(C)(O)C(=O)c1ccc(C(O)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCC
InChIInChI=1S/C21H24O5.C3H8/c1-20(2,25)18(23)15-9-5-13(6-10-15)17(22)14-7-11-16(12-8-14)19(24)21(3,4)26;1-3-2/h5-12,17,22,25-26H,1-4H3;3H2,1-2H3
InChIKeyNADASEZRWFNLNU-UHFFFAOYSA-N
XLogP4.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
CID 58053064
1-[4-[[ethyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69034883
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 143790925
1-[4-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87667241
1-[4-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69040394
1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 87666836
2-hydroxy-1-[4-[[2-(2-hydroxy-2-methylpropanoyl)-9-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]-7-[hydroxy(phenyl)methyl]fluoren-9-yl]methyl]phenyl]-2-methylpropan-1-one
CID 155365152
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
2-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpropan-1-one
CID 68739045

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane?
The IUPAC name of 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane (CID 142964351) is 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane.
What is the SMILES notation for 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane?
The canonical SMILES for 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane is CC(C)(O)C(=O)c1ccc(C(O)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCC.
What is the InChIKey of 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane?
The InChIKey is NADASEZRWFNLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5.C3H8/c1-20(2,25)18(23)15-9-5-13(6-10-15)17(22)14-7-11-16(12-8-14)19(24)21(3,4)26;1-3-2/h5-12,17,22,25-26H,1-4H3;3H2,1-2H3.
What are the key properties of 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane?
2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane has a molecular weight of 400.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[hydroxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;propane is sourced from PubChem (CID 142964351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).