[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate

C42H50O4 — CID 3571413

IUPAC[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H50O4/c1-39(2,3)31-21-29(22-32(25-31)40(4,5)6)37(43)45-35-17-13-27(14-18-35)28-15-19-36(20-16-28)46-38(44)30-23-33(41(7,8)9)26-34(24-30)42(10,11)12/h13-26H,1-12H3
InChIKeyWXHYPQONVFFYTF-UHFFFAOYSA-N
MW618.86 g/mol
LogP10.98
Rot. Bonds5

About [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate

[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate (PubChem CID 3571413) has the molecular formula C42H50O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
PubChem CID3571413
Molecular FormulaC42H50O4
Molecular Weight618.86 g/mol
Exact Mass618.37
IUPAC Name[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H50O4/c1-39(2,3)31-21-29(22-32(25-31)40(4,5)6)37(43)45-35-17-13-27(14-18-35)28-15-19-36(20-16-28)46-38(44)30-23-33(41(7,8)9)26-34(24-30)42(10,11)12/h13-26H,1-12H3
InChIKeyWXHYPQONVFFYTF-UHFFFAOYSA-N
XLogP10.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]-2-pyridinyl]phenyl] 3,5-ditert-butylbenzoate
CID 3094932
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 22679071
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(2,4-ditert-butylphenyl) 3,5-ditert-butylbenzoate
CID 15501021
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
CID 102025531
(4-phenylphenyl) 3-bromo-4-tert-butylbenzoate
CID 5118158
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate?
The IUPAC name of [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate (CID 3571413) is [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate.
What is the SMILES notation for [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate?
The canonical SMILES for [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate?
The InChIKey is WXHYPQONVFFYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O4/c1-39(2,3)31-21-29(22-32(25-31)40(4,5)6)37(43)45-35-17-13-27(14-18-35)28-15-19-36(20-16-28)46-38(44)30-23-33(41(7,8)9)26-34(24-30)42(10,11)12/h13-26H,1-12H3.
What are the key properties of [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate?
[4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate has a molecular weight of 618.86 g/mol, XLogP of 10.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,5-ditert-butylbenzoyl)oxyphenyl]phenyl] 3,5-ditert-butylbenzoate is sourced from PubChem (CID 3571413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).