5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one

C30H30O2 — CID 22948125

IUPAC5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C30H30O2/c1-29(2,3)21-16-24-26(28(31)32-27(24)25(17-21)30(4,5)6)20-13-14-23-19(15-20)12-11-18-9-7-8-10-22(18)23/h7-17,26H,1-6H3
InChIKeyUWUCJOVTYDHFBJ-UHFFFAOYSA-N
MW422.57 g/mol
LogP7.64
Rot. Bonds1

About 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one

5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one (PubChem CID 22948125) has the molecular formula C30H30O2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
PubChem CID22948125
Molecular FormulaC30H30O2
Molecular Weight422.57 g/mol
Exact Mass422.22
IUPAC Name5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc2c(ccc3ccccc32)c1
InChIInChI=1S/C30H30O2/c1-29(2,3)21-16-24-26(28(31)32-27(24)25(17-21)30(4,5)6)20-13-14-23-19(15-20)12-11-18-9-7-8-10-22(18)23/h7-17,26H,1-6H3
InChIKeyUWUCJOVTYDHFBJ-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one (CID 22948125) is 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)C2c1ccc2c(ccc3ccccc32)c1.
What is the InChIKey of 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one?
The InChIKey is UWUCJOVTYDHFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O2/c1-29(2,3)21-16-24-26(28(31)32-27(24)25(17-21)30(4,5)6)20-13-14-23-19(15-20)12-11-18-9-7-8-10-22(18)23/h7-17,26H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one?
5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one has a molecular weight of 422.57 g/mol, XLogP of 7.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-phenanthren-2-yl-3H-1-benzofuran-2-one is sourced from PubChem (CID 22948125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).