(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane

C25H38O2 — CID 157202631

IUPAC(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
SMILESCC.CC.CC(C)(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O2.2C2H6/c1-20(2,3)16-9-7-15(8-10-16)19(22)23-18-13-11-17(12-14-18)21(4,5)6;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyAQZAQDLNSZNQPV-UHFFFAOYSA-N
MW370.58 g/mol
LogP7.55
Rot. Bonds2

About (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane (PubChem CID 157202631) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
PubChem CID157202631
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
SMILESCC.CC.CC(C)(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26O2.2C2H6/c1-20(2,3)16-9-7-15(8-10-16)19(22)23-18-13-11-17(12-14-18)21(4,5)6;2*1-2/h7-14H,1-6H3;2*1-2H3
InChIKeyAQZAQDLNSZNQPV-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 4-chlorobenzoate
CID 587391
phenyl 4-tert-butylbenzoate
CID 733785
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
CID 124907910
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
CID 19181144
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
CID 102500670
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane?
The IUPAC name of (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane (CID 157202631) is (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane.
What is the SMILES notation for (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane?
The canonical SMILES for (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane is CC.CC.CC(C)(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane?
The InChIKey is AQZAQDLNSZNQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.2C2H6/c1-20(2,3)16-9-7-15(8-10-16)19(22)23-18-13-11-17(12-14-18)21(4,5)6;2*1-2/h7-14H,1-6H3;2*1-2H3.
What are the key properties of (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane?
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane has a molecular weight of 370.58 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-tert-butylbenzoate;ethane is sourced from PubChem (CID 157202631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).