2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

C42H46O5 — CID 141040043

IUPAC2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(OC(C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H46O5/c1-21-13-25(5)33(26(6)14-21)37(43)41(38(44)34-27(7)15-22(2)16-28(34)8)47-42(39(45)35-29(9)17-23(3)18-30(35)10)40(46)36-31(11)19-24(4)20-32(36)12/h13-20,41-42H,1-12H3
InChIKeyAQJDFNMCAWUXQB-UHFFFAOYSA-N
MW630.83 g/mol
LogP8.97
Rot. Bonds10

About 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (PubChem CID 141040043) has the molecular formula C42H46O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
PubChem CID141040043
Molecular FormulaC42H46O5
Molecular Weight630.83 g/mol
Exact Mass630.33
IUPAC Name2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
SMILESCc1cc(C)c(C(=O)C(OC(C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C42H46O5/c1-21-13-25(5)33(26(6)14-21)37(43)41(38(44)34-27(7)15-22(2)16-28(34)8)47-42(39(45)35-29(9)17-23(3)18-30(35)10)40(46)36-31(11)19-24(4)20-32(36)12/h13-20,41-42H,1-12H3
InChIKeyAQJDFNMCAWUXQB-UHFFFAOYSA-N
XLogP8.97
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-(2,4,6-trimethylphenyl)ethanone
CID 103513549
2-methyl-1-(2,4,6-trimethylphenyl)butan-1-one
CID 43159904
(2R)-2-amino-1-(2,4,6-trimethylphenyl)propan-1-one
CID 868051
2-phosphoroso-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 22735025
1,2-bis(2,4,6-trimethylphenyl)propan-1-one
CID 14636852
3-amino-2-hydroxy-1-(2,4,6-trimethylphenyl)propan-1-one
CID 116826580
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
2,4-dichloro-1-(2,4,6-trimethylphenyl)butan-1-one
CID 82121115
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 82348920

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The IUPAC name of 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione (CID 141040043) is 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The canonical SMILES for 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is Cc1cc(C)c(C(=O)C(OC(C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
The InChIKey is AQJDFNMCAWUXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46O5/c1-21-13-25(5)33(26(6)14-21)37(43)41(38(44)34-27(7)15-22(2)16-28(34)8)47-42(39(45)35-29(9)17-23(3)18-30(35)10)40(46)36-31(11)19-24(4)20-32(36)12/h13-20,41-42H,1-12H3.
What are the key properties of 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione?
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione has a molecular weight of 630.83 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 141040043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).