[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid

C22H29O6P — CID 54011754

IUPAC[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid
SMILESCC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C22H29O6P/c1-15(2)13-29(25,26)14-17(12-16-8-4-3-5-9-16)20(23)27-22-19-11-7-6-10-18(19)21(24)28-22/h6-7,10-12,15-16,22H,3-5,8-9,13-14H2,1-2H3,(H,25,26)
InChIKeyKSVVTFPDAHQPFG-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.83
Rot. Bonds7

About [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid

[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid (PubChem CID 54011754) has the molecular formula C22H29O6P and a molecular weight of 420.44 g/mol. Its IUPAC name is [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid.

Molecular Properties

Compound Name[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid
PubChem CID54011754
Molecular FormulaC22H29O6P
Molecular Weight420.44 g/mol
Exact Mass420.17
IUPAC Name[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid
SMILESCC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C22H29O6P/c1-15(2)13-29(25,26)14-17(12-16-8-4-3-5-9-16)20(23)27-22-19-11-7-6-10-18(19)21(24)28-22/h6-7,10-12,15-16,22H,3-5,8-9,13-14H2,1-2H3,(H,25,26)
InChIKeyKSVVTFPDAHQPFG-UHFFFAOYSA-N
XLogP4.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid?
The IUPAC name of [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid (CID 54011754) is [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid.
What is the SMILES notation for [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid?
The canonical SMILES for [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid is CC(C)CP(=O)(O)CC(=CC1CCCCC1)C(=O)OC1OC(=O)c2ccccc21.
What is the InChIKey of [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid?
The InChIKey is KSVVTFPDAHQPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O6P/c1-15(2)13-29(25,26)14-17(12-16-8-4-3-5-9-16)20(23)27-22-19-11-7-6-10-18(19)21(24)28-22/h6-7,10-12,15-16,22H,3-5,8-9,13-14H2,1-2H3,(H,25,26).
What are the key properties of [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid?
[3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid has a molecular weight of 420.44 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-2-[(3-oxo-1H-2-benzofuran-1-yl)oxycarbonyl]prop-2-enyl]-(2-methylpropyl)phosphinic acid is sourced from PubChem (CID 54011754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).