4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one

C25H32O6 — CID 22981470

IUPAC4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
SMILESCC(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)=O)cc2)cc1
InChIInChI=1S/C25H32O6/c1-17(26)13-21(28)15-30-23-9-5-19(6-10-23)25(3,4)20-7-11-24(12-8-20)31-16-22(29)14-18(2)27/h5-12,21-22,28-29H,13-16H2,1-4H3
InChIKeyFXAUMQGCWRVFBN-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.45
Rot. Bonds12

About 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one

4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one (PubChem CID 22981470) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
PubChem CID22981470
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one
SMILESCC(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)=O)cc2)cc1
InChIInChI=1S/C25H32O6/c1-17(26)13-21(28)15-30-23-9-5-19(6-10-23)25(3,4)20-7-11-24(12-8-20)31-16-22(29)14-18(2)27/h5-12,21-22,28-29H,13-16H2,1-4H3
InChIKeyFXAUMQGCWRVFBN-UHFFFAOYSA-N
XLogP3.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
methyl (3S)-4-(4-tert-butylphenoxy)-3-hydroxybutanoate
CID 125470030
4-[3-[4-[2-[4-[3-(4-formylphenoxy)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]benzaldehyde
CID 100967393
5-hydroxy-6-[4-[2-[4-(2-hydroxy-5-methyl-3,4-dioxohex-5-enoxy)phenyl]propan-2-yl]phenoxy]-2-methylhex-1-ene-3,4-dione
CID 129196166
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
CID 71211206
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one?
The IUPAC name of 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one (CID 22981470) is 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one.
What is the SMILES notation for 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one?
The canonical SMILES for 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one is CC(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CC(C)=O)cc2)cc1.
What is the InChIKey of 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one?
The InChIKey is FXAUMQGCWRVFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-17(26)13-21(28)15-30-23-9-5-19(6-10-23)25(3,4)20-7-11-24(12-8-20)31-16-22(29)14-18(2)27/h5-12,21-22,28-29H,13-16H2,1-4H3.
What are the key properties of 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one?
4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one has a molecular weight of 428.53 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[4-[2-[4-(2-hydroxy-4-oxopentoxy)phenyl]propan-2-yl]phenoxy]pentan-2-one is sourced from PubChem (CID 22981470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).