[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium

C30H30O5P+ — CID 11974657

IUPAC[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium
SMILESCCOC(=O)Cc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C30H30O5P/c1-3-33-28(31)20-23-21-35-27(29(23)30(32)34-4-2)22-36(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21H,3-4,20,22H2,1-2H3/q+1
InChIKeyLCGKZIZECNSHFV-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.06
Rot. Bonds10

About [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium

[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium (PubChem CID 11974657) has the molecular formula C30H30O5P+ and a molecular weight of 501.54 g/mol. Its IUPAC name is [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium
PubChem CID11974657
Molecular FormulaC30H30O5P+
Molecular Weight501.54 g/mol
Exact Mass501.18
IUPAC Name[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium
SMILESCCOC(=O)Cc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C30H30O5P/c1-3-33-28(31)20-23-21-35-27(29(23)30(32)34-4-2)22-36(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21H,3-4,20,22H2,1-2H3/q+1
InChIKeyLCGKZIZECNSHFV-UHFFFAOYSA-N
XLogP5.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.06
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

(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium
CID 11974653
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
ethyl 2-[4,5-bis(2-ethoxy-2-oxoethyl)furan-3-yl]acetate
CID 100954074
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
2-(2-ethoxy-2-oxoethyl)-4-methylfuran-3-carboxylic acid
CID 67511171
(4-ethoxycarbonyl-2-fluorophenyl)methyl-triphenylphosphanium bromide
CID 86651846
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium?
The IUPAC name of [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium (CID 11974657) is [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium?
The canonical SMILES for [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium is CCOC(=O)Cc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OCC.
What is the InChIKey of [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium?
The InChIKey is LCGKZIZECNSHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5P/c1-3-33-28(31)20-23-21-35-27(29(23)30(32)34-4-2)22-36(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,21H,3-4,20,22H2,1-2H3/q+1.
What are the key properties of [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium?
[3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium has a molecular weight of 501.54 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-4-(2-ethoxy-2-oxoethyl)furan-2-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 11974657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).