[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate

C27H28O3 — CID 142331748

IUPAC[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O3/c1-5-6-19-7-9-20(10-8-19)21-11-13-23(14-12-21)26(29)30-24-17-15-22(16-18-24)25(28)27(2,3)4/h7-18H,5-6H2,1-4H3
InChIKeyGVNVSCVPVWZEIS-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.75
Rot. Bonds6

About [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate

[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate (PubChem CID 142331748) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
PubChem CID142331748
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C27H28O3/c1-5-6-19-7-9-20(10-8-19)21-11-13-23(14-12-21)26(29)30-24-17-15-22(16-18-24)25(28)27(2,3)4/h7-18H,5-6H2,1-4H3
InChIKeyGVNVSCVPVWZEIS-UHFFFAOYSA-N
XLogP6.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-propylphenyl) 4-bromobenzoate
CID 19184745
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate?
The IUPAC name of [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate (CID 142331748) is [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate.
What is the SMILES notation for [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate?
The canonical SMILES for [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate?
The InChIKey is GVNVSCVPVWZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c1-5-6-19-7-9-20(10-8-19)21-11-13-23(14-12-21)26(29)30-24-17-15-22(16-18-24)25(28)27(2,3)4/h7-18H,5-6H2,1-4H3.
What are the key properties of [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate?
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate has a molecular weight of 400.52 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 142331748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).