[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate

C76H86ClFO8 — CID 158704742

IUPAC[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(-c2ccc(C(C)C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26O2.C19H22O2.C18H19ClO2.C18H19FO2/c1-6-21(4,5)20(22)23-19-13-11-18(12-14-19)17-9-7-16(8-10-17)15(2)3;1-5-19(3,4)18(20)21-17-12-10-16(11-13-17)15-8-6-14(2)7-9-15;2*1-4-18(2,3)17(20)21-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h7-15H,6H2,1-5H3;6-13H,5H2,1-4H3;2*5-12H,4H2,1-3H3
InChIKeyIHZAIPYVJLEBHG-UHFFFAOYSA-N
MW1181.97 g/mol
LogP21.01
Rot. Bonds17

About [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate

[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate (PubChem CID 158704742) has the molecular formula C76H86ClFO8 and a molecular weight of 1181.97 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
PubChem CID158704742
Molecular FormulaC76H86ClFO8
Molecular Weight1181.97 g/mol
Exact Mass1180.60
IUPAC Name[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(-c2ccc(C(C)C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H26O2.C19H22O2.C18H19ClO2.C18H19FO2/c1-6-21(4,5)20(22)23-19-13-11-18(12-14-19)17-9-7-16(8-10-17)15(2)3;1-5-19(3,4)18(20)21-17-12-10-16(11-13-17)15-8-6-14(2)7-9-15;2*1-4-18(2,3)17(20)21-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h7-15H,6H2,1-5H3;6-13H,5H2,1-4H3;2*5-12H,4H2,1-3H3
InChIKeyIHZAIPYVJLEBHG-UHFFFAOYSA-N
XLogP21.01
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.97
LogP ≤ 521.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(4-methylphenyl)phenyl] 2-ethyl-2,4,4-trimethylpentanoate
CID 89035764
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(4-methylphenyl) 2,2,3-trimethylbutanoate
CID 143509662
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
[4-(4-fluorobenzoyl)phenyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7931102

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate (CID 158704742) is [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(-c2ccc(C(C)C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(C)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.CCC(C)(C)C(=O)Oc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is IHZAIPYVJLEBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C19H22O2.C18H19ClO2.C18H19FO2/c1-6-21(4,5)20(22)23-19-13-11-18(12-14-19)17-9-7-16(8-10-17)15(2)3;1-5-19(3,4)18(20)21-17-12-10-16(11-13-17)15-8-6-14(2)7-9-15;2*1-4-18(2,3)17(20)21-16-11-7-14(8-12-16)13-5-9-15(19)10-6-13/h7-15H,6H2,1-5H3;6-13H,5H2,1-4H3;2*5-12H,4H2,1-3H3.
What are the key properties of [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate?
[4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 1181.97 g/mol, XLogP of 21.01, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-fluorophenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-methylphenyl)phenyl] 2,2-dimethylbutanoate;[4-(4-propan-2-ylphenyl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158704742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).