3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one

C15H21O4P — CID 58529012

IUPAC3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one
SMILESCC(C)(C)P(C)(=O)OCCC1OC(=O)c2ccccc21
InChIInChI=1S/C15H21O4P/c1-15(2,3)20(4,17)18-10-9-13-11-7-5-6-8-12(11)14(16)19-13/h5-8,13H,9-10H2,1-4H3
InChIKeyFBNSUNAPWZEVLN-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.01
Rot. Bonds4

About 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one

3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one (PubChem CID 58529012) has the molecular formula C15H21O4P and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one
PubChem CID58529012
Molecular FormulaC15H21O4P
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one
SMILESCC(C)(C)P(C)(=O)OCCC1OC(=O)c2ccccc21
InChIInChI=1S/C15H21O4P/c1-15(2,3)20(4,17)18-10-9-13-11-7-5-6-8-12(11)14(16)19-13/h5-8,13H,9-10H2,1-4H3
InChIKeyFBNSUNAPWZEVLN-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one (CID 58529012) is 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one is CC(C)(C)P(C)(=O)OCCC1OC(=O)c2ccccc21.
What is the InChIKey of 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one?
The InChIKey is FBNSUNAPWZEVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O4P/c1-15(2,3)20(4,17)18-10-9-13-11-7-5-6-8-12(11)14(16)19-13/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one?
3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one has a molecular weight of 296.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 58529012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).