[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate

C25H28O6 — CID 139704605

IUPAC[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
SMILESCCCC(C)(c1ccc(OC(=O)CC(C)=O)cc1)c1ccc(OC(=O)CC(C)=O)cc1
InChIInChI=1S/C25H28O6/c1-5-14-25(4,19-6-10-21(11-7-19)30-23(28)15-17(2)26)20-8-12-22(13-9-20)31-24(29)16-18(3)27/h6-13H,5,14-16H2,1-4H3
InChIKeyZAYCELNFHSJHMQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.56
Rot. Bonds10

About [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate

[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate (PubChem CID 139704605) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
PubChem CID139704605
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
SMILESCCCC(C)(c1ccc(OC(=O)CC(C)=O)cc1)c1ccc(OC(=O)CC(C)=O)cc1
InChIInChI=1S/C25H28O6/c1-5-14-25(4,19-6-10-21(11-7-19)30-23(28)15-17(2)26)20-8-12-22(13-9-20)31-24(29)16-18(3)27/h6-13H,5,14-16H2,1-4H3
InChIKeyZAYCELNFHSJHMQ-UHFFFAOYSA-N
XLogP4.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
CID 139704594
bis(4-tert-butylphenyl) propanedioate
CID 56991121
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2,2-dimethylpropanoyl)benzoate
CID 89467801
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
bis(4-methoxyphenyl) propanedioate
CID 12000137
[4-[2-[4-(2-methylpentan-2-yloxy)phenyl]pentan-2-yl]phenyl] 3-(2-ethyl-2-methylbutanoyl)benzoate
CID 134201488
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
bis(4-acetamidophenyl) propanedioate
CID 58435595
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate?
The IUPAC name of [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate (CID 139704605) is [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate.
What is the SMILES notation for [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate?
The canonical SMILES for [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate is CCCC(C)(c1ccc(OC(=O)CC(C)=O)cc1)c1ccc(OC(=O)CC(C)=O)cc1.
What is the InChIKey of [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate?
The InChIKey is ZAYCELNFHSJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-5-14-25(4,19-6-10-21(11-7-19)30-23(28)15-17(2)26)20-8-12-22(13-9-20)31-24(29)16-18(3)27/h6-13H,5,14-16H2,1-4H3.
What are the key properties of [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate?
[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate has a molecular weight of 424.49 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate is sourced from PubChem (CID 139704605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).