(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium

C28H28O3P+ — CID 11974653

IUPAC(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium
SMILESCc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OC(C)C
InChIInChI=1S/C28H28O3P/c1-21(2)31-28(29)27-22(3)19-30-26(27)20-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21H,20H2,1-3H3/q+1
InChIKeyLRWDFQWQELQVTG-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.65
Rot. Bonds7

About (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium

(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium (PubChem CID 11974653) has the molecular formula C28H28O3P+ and a molecular weight of 443.50 g/mol. Its IUPAC name is (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium
PubChem CID11974653
Molecular FormulaC28H28O3P+
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium
SMILESCc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OC(C)C
InChIInChI=1S/C28H28O3P/c1-21(2)31-28(29)27-22(3)19-30-26(27)20-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21H,20H2,1-3H3/q+1
InChIKeyLRWDFQWQELQVTG-UHFFFAOYSA-N
XLogP5.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium?
The IUPAC name of (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium (CID 11974653) is (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium?
The canonical SMILES for (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium is Cc1coc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C(=O)OC(C)C.
What is the InChIKey of (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium?
The InChIKey is LRWDFQWQELQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3P/c1-21(2)31-28(29)27-22(3)19-30-26(27)20-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-19,21H,20H2,1-3H3/q+1.
What are the key properties of (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium?
(4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium has a molecular weight of 443.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-propan-2-yloxycarbonylfuran-2-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 11974653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).