[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate

C27H22O4 — CID 46904841

IUPAC[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate
SMILESCC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(-c4ccccc4)cc3)c2)C1=O
InChIInChI=1S/C27H22O4/c1-27(2)17-22(28)16-24(25(27)29)21-9-6-10-23(15-21)31-26(30)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyFOPOMRUCMCJBCW-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.52
Rot. Bonds4

About [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate

[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate (PubChem CID 46904841) has the molecular formula C27H22O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate
PubChem CID46904841
Molecular FormulaC27H22O4
Molecular Weight410.47 g/mol
Exact Mass410.15
IUPAC Name[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate
SMILESCC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(-c4ccccc4)cc3)c2)C1=O
InChIInChI=1S/C27H22O4/c1-27(2)17-22(28)16-24(25(27)29)21-9-6-10-23(15-21)31-26(30)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyFOPOMRUCMCJBCW-UHFFFAOYSA-N
XLogP5.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate?
The IUPAC name of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate (CID 46904841) is [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate.
What is the SMILES notation for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate?
The canonical SMILES for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate is CC1(C)CC(=O)C=C(c2cccc(OC(=O)c3ccc(-c4ccccc4)cc3)c2)C1=O.
What is the InChIKey of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate?
The InChIKey is FOPOMRUCMCJBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O4/c1-27(2)17-22(28)16-24(25(27)29)21-9-6-10-23(15-21)31-26(30)20-13-11-19(12-14-20)18-7-4-3-5-8-18/h3-16H,17H2,1-2H3.
What are the key properties of [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate?
[3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate has a molecular weight of 410.47 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl] 4-phenylbenzoate is sourced from PubChem (CID 46904841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).