1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione

C44H34O6 — CID 101495595

IUPAC1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
SMILESCc1cc(-c2cc(C)c(Oc3ccc(C(=O)C(=O)c4ccccc4)cc3)c(C)c2)cc(C)c1Oc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H34O6/c1-27-23-35(24-28(2)43(27)49-37-19-15-33(16-20-37)41(47)39(45)31-11-7-5-8-12-31)36-25-29(3)44(30(4)26-36)50-38-21-17-34(18-22-38)42(48)40(46)32-13-9-6-10-14-32/h5-26H,1-4H3
InChIKeyAAQFYTQOIYRXIE-UHFFFAOYSA-N
MW658.75 g/mol
LogP10.30
Rot. Bonds11

About 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione

1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione (PubChem CID 101495595) has the molecular formula C44H34O6 and a molecular weight of 658.75 g/mol. Its IUPAC name is 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
PubChem CID101495595
Molecular FormulaC44H34O6
Molecular Weight658.75 g/mol
Exact Mass658.24
IUPAC Name1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
SMILESCc1cc(-c2cc(C)c(Oc3ccc(C(=O)C(=O)c4ccccc4)cc3)c(C)c2)cc(C)c1Oc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H34O6/c1-27-23-35(24-28(2)43(27)49-37-19-15-33(16-20-37)41(47)39(45)31-11-7-5-8-12-31)36-25-29(3)44(30(4)26-36)50-38-21-17-34(18-22-38)42(48)40(46)32-13-9-6-10-14-32/h5-26H,1-4H3
InChIKeyAAQFYTQOIYRXIE-UHFFFAOYSA-N
XLogP10.30
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione (CID 101495595) is 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione is Cc1cc(-c2cc(C)c(Oc3ccc(C(=O)C(=O)c4ccccc4)cc3)c(C)c2)cc(C)c1Oc1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione?
The InChIKey is AAQFYTQOIYRXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34O6/c1-27-23-35(24-28(2)43(27)49-37-19-15-33(16-20-37)41(47)39(45)31-11-7-5-8-12-31)36-25-29(3)44(30(4)26-36)50-38-21-17-34(18-22-38)42(48)40(46)32-13-9-6-10-14-32/h5-26H,1-4H3.
What are the key properties of 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione?
1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione has a molecular weight of 658.75 g/mol, XLogP of 10.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 101495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).