3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one

C14H19O5P — CID 5256227

IUPAC3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one
SMILESCC(C)OP(=O)(OC(C)C)C1OC(=O)c2ccccc21
InChIInChI=1S/C14H19O5P/c1-9(2)18-20(16,19-10(3)4)14-12-8-6-5-7-11(12)13(15)17-14/h5-10,14H,1-4H3
InChIKeyWHAMFIVFEYKSAB-UHFFFAOYSA-N
MW298.28 g/mol
LogP3.90
Rot. Bonds5

About 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one

3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one (PubChem CID 5256227) has the molecular formula C14H19O5P and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one
PubChem CID5256227
Molecular FormulaC14H19O5P
Molecular Weight298.28 g/mol
Exact Mass298.10
IUPAC Name3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one
SMILESCC(C)OP(=O)(OC(C)C)C1OC(=O)c2ccccc21
InChIInChI=1S/C14H19O5P/c1-9(2)18-20(16,19-10(3)4)14-12-8-6-5-7-11(12)13(15)17-14/h5-10,14H,1-4H3
InChIKeyWHAMFIVFEYKSAB-UHFFFAOYSA-N
XLogP3.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-1H-2-benzofuran-1-yl)phosphonic acid
CID 14644320
(3S)-3-propan-2-yl-3H-2-benzofuran-1-one
CID 102418556
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
(3S)-3-[(1R)-1-nitroethyl]-3H-2-benzofuran-1-one
CID 6933795
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
3-dimethoxyphosphoryl-5-phenoxy-3H-2-benzofuran-1-one
CID 169220063
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
(3S)-3-amino-3H-2-benzofuran-1-one
CID 163831945
3-fluoro-3H-2-benzofuran-1-one
CID 10197780

Frequently Asked Questions

What is the IUPAC name of 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one?
The IUPAC name of 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one (CID 5256227) is 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one is CC(C)OP(=O)(OC(C)C)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one?
The InChIKey is WHAMFIVFEYKSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O5P/c1-9(2)18-20(16,19-10(3)4)14-12-8-6-5-7-11(12)13(15)17-14/h5-10,14H,1-4H3.
What are the key properties of 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one?
3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one has a molecular weight of 298.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-di(propan-2-yloxy)phosphoryl-3H-2-benzofuran-1-one is sourced from PubChem (CID 5256227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).