2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione

C46H52O4 — CID 15471929

IUPAC2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)=C(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H52O4/c1-43(2,3)33-21-13-29(14-22-33)39(47)37(40(48)30-15-23-34(24-16-30)44(4,5)6)38(41(49)31-17-25-35(26-18-31)45(7,8)9)42(50)32-19-27-36(28-20-32)46(10,11)12/h13-28H,1-12H3
InChIKeyVBNWARHJLIPQNA-UHFFFAOYSA-N
MW668.92 g/mol
LogP11.00
Rot. Bonds8

About 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione

2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione (PubChem CID 15471929) has the molecular formula C46H52O4 and a molecular weight of 668.92 g/mol. Its IUPAC name is 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
PubChem CID15471929
Molecular FormulaC46H52O4
Molecular Weight668.92 g/mol
Exact Mass668.39
IUPAC Name2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
SMILESCC(C)(C)c1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)=C(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C46H52O4/c1-43(2,3)33-21-13-29(14-22-33)39(47)37(40(48)30-15-23-34(24-16-30)44(4,5)6)38(41(49)31-17-25-35(26-18-31)45(7,8)9)42(50)32-19-27-36(28-20-32)46(10,11)12/h13-28H,1-12H3
InChIKeyVBNWARHJLIPQNA-UHFFFAOYSA-N
XLogP11.00
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.92
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
CID 157428380
CID 157428380
methyl 2-(4-tert-butylphenyl)-2-oxoethanedithioate
CID 15338989
magnesium 4-tert-butylbenzoate
CID 21117899
CID 175176965
CID 175176965
CID 172553263
CID 172553263
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(4-tert-butylbenzoyl)-methanidylazanium
CID 58832491
magnesium;4-tert-butylbenzoate;hydroxide
CID 139776214
[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione?
The IUPAC name of 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione (CID 15471929) is 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione.
What is the SMILES notation for 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione?
The canonical SMILES for 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione is CC(C)(C)c1ccc(C(=O)C(C(=O)c2ccc(C(C)(C)C)cc2)=C(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione?
The InChIKey is VBNWARHJLIPQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O4/c1-43(2,3)33-21-13-29(14-22-33)39(47)37(40(48)30-15-23-34(24-16-30)44(4,5)6)38(41(49)31-17-25-35(26-18-31)45(7,8)9)42(50)32-19-27-36(28-20-32)46(10,11)12/h13-28H,1-12H3.
What are the key properties of 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione?
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione has a molecular weight of 668.92 g/mol, XLogP of 11.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione is sourced from PubChem (CID 15471929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).