oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium

C20H18O7P+ — CID 18686702

IUPACoxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium
SMILESO=C1OC(CCO[P+](=O)OCCC2OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H18O7P/c21-19-15-7-3-1-5-13(15)17(26-19)9-11-24-28(23)25-12-10-18-14-6-2-4-8-16(14)20(22)27-18/h1-8,17-18H,9-12H2/q+1
InChIKeyVCICKEGJWQFHKM-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.28
Rot. Bonds8

About oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium

oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium (PubChem CID 18686702) has the molecular formula C20H18O7P+ and a molecular weight of 401.33 g/mol. Its IUPAC name is oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium.

Molecular Properties

Compound Nameoxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium
PubChem CID18686702
Molecular FormulaC20H18O7P+
Molecular Weight401.33 g/mol
Exact Mass401.08
IUPAC Nameoxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium
SMILESO=C1OC(CCO[P+](=O)OCCC2OC(=O)c3ccccc32)c2ccccc21
InChIInChI=1S/C20H18O7P/c21-19-15-7-3-1-5-13(15)17(26-19)9-11-24-28(23)25-12-10-18-14-6-2-4-8-16(14)20(22)27-18/h1-8,17-18H,9-12H2/q+1
InChIKeyVCICKEGJWQFHKM-UHFFFAOYSA-N
XLogP4.28
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-butyl-3H-2-benzofuran-1-one;chloride
CID 158720726
3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
3-[2-[tert-butyl(methyl)phosphoryl]oxyethyl]-3H-2-benzofuran-1-one
CID 58529012
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
CID 159182370
3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
(3S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3H-2-benzofuran-1-one
CID 42630101
(3R)-3-[(4-chlorophenoxy)methyl]-3H-2-benzofuran-1-one
CID 42629986
N-cyclopropyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 4791695
N-cyclopropyl-2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 7986718
N,N-dimethyl-2-(3-oxo-1H-2-benzofuran-1-yl)acetamide
CID 16741594

Frequently Asked Questions

What is the IUPAC name of oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium?
The IUPAC name of oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium (CID 18686702) is oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium.
What is the SMILES notation for oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium?
The canonical SMILES for oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium is O=C1OC(CCO[P+](=O)OCCC2OC(=O)c3ccccc32)c2ccccc21.
What is the InChIKey of oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium?
The InChIKey is VCICKEGJWQFHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7P/c21-19-15-7-3-1-5-13(15)17(26-19)9-11-24-28(23)25-12-10-18-14-6-2-4-8-16(14)20(22)27-18/h1-8,17-18H,9-12H2/q+1.
What are the key properties of oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium?
oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium has a molecular weight of 401.33 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium is sourced from PubChem (CID 18686702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).