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

C24H26O6 — CID 139704594

IUPAC[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
SMILESCCC(C)(c1ccc(OC(=O)CC(C)=O)cc1)c1ccc(OC(=O)CC(C)=O)cc1
InChIInChI=1S/C24H26O6/c1-5-24(4,18-6-10-20(11-7-18)29-22(27)14-16(2)25)19-8-12-21(13-9-19)30-23(28)15-17(3)26/h6-13H,5,14-15H2,1-4H3
InChIKeyJMRVGJRXVDKSLG-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.17
Rot. Bonds9

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

[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate (PubChem CID 139704594) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate.

Molecular Properties

Compound Name[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
PubChem CID139704594
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
SMILESCCC(C)(c1ccc(OC(=O)CC(C)=O)cc1)c1ccc(OC(=O)CC(C)=O)cc1
InChIInChI=1S/C24H26O6/c1-5-24(4,18-6-10-20(11-7-18)29-22(27)14-16(2)25)19-8-12-21(13-9-19)30-23(28)15-17(3)26/h6-13H,5,14-15H2,1-4H3
InChIKeyJMRVGJRXVDKSLG-UHFFFAOYSA-N
XLogP4.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.17
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]pentan-2-yl]phenyl] 3-oxobutanoate
CID 139704605
bis(4-tert-butylphenyl) propanedioate
CID 56991121
[4-(1-hydroxy-2-methylpropan-2-yl)phenyl] butanoate
CID 175284229
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
3-O-[4-[2-[4-(4-acetylbenzoyl)oxyphenyl]butan-2-yl]phenyl] 1-O-[4-[2-(4-methoxyphenyl)butan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59832617
4-[2-(4-methoxyphenyl)butan-2-yl]phenol
CID 57308830
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599
bis(4-methoxyphenyl) propanedioate
CID 12000137
bis(4-acetamidophenyl) propanedioate
CID 58435595
3-(3-oxobutanoyloxy)benzoic acid
CID 71330427
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate?
The IUPAC name of [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate (CID 139704594) is [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate.
What is the SMILES notation for [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate?
The canonical SMILES for [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate is CCC(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]butan-2-yl]phenyl] 3-oxobutanoate?
The InChIKey is JMRVGJRXVDKSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-5-24(4,18-6-10-20(11-7-18)29-22(27)14-16(2)25)19-8-12-21(13-9-19)30-23(28)15-17(3)26/h6-13H,5,14-15H2,1-4H3.
What are the key properties of [4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate?
[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate has a molecular weight of 410.47 g/mol, XLogP of 4.17, 9 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]butan-2-yl]phenyl] 3-oxobutanoate is sourced from PubChem (CID 139704594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).