butyl 2-diphenylphosphanylbenzoate

C23H23O2P — CID 87329990

IUPACbutyl 2-diphenylphosphanylbenzoate
SMILESCCCCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23O2P/c1-2-3-18-25-23(24)21-16-10-11-17-22(21)26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17H,2-3,18H2,1H3
InChIKeyHILAEZBXONAYLW-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.40
Rot. Bonds7

About butyl 2-diphenylphosphanylbenzoate

butyl 2-diphenylphosphanylbenzoate (PubChem CID 87329990) has the molecular formula C23H23O2P and a molecular weight of 362.41 g/mol. Its IUPAC name is butyl 2-diphenylphosphanylbenzoate.

Molecular Properties

Compound Namebutyl 2-diphenylphosphanylbenzoate
PubChem CID87329990
Molecular FormulaC23H23O2P
Molecular Weight362.41 g/mol
Exact Mass362.14
IUPAC Namebutyl 2-diphenylphosphanylbenzoate
SMILESCCCCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23O2P/c1-2-3-18-25-23(24)21-16-10-11-17-22(21)26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17H,2-3,18H2,1H3
InChIKeyHILAEZBXONAYLW-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl benzene-1,2-dicarboxylate
CID 69108201
acetic acid;dibutyl benzene-1,2-dicarboxylate;ethyl acetate
CID 158348037
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
(3,3-dimethyl-4-oxobutyl) 2-diphenylphosphanylbenzoate
CID 16680405
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
sodium 2-butoxycarbonylphenolate
CID 101317857
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of butyl 2-diphenylphosphanylbenzoate?
The IUPAC name of butyl 2-diphenylphosphanylbenzoate (CID 87329990) is butyl 2-diphenylphosphanylbenzoate.
What is the SMILES notation for butyl 2-diphenylphosphanylbenzoate?
The canonical SMILES for butyl 2-diphenylphosphanylbenzoate is CCCCOC(=O)c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl 2-diphenylphosphanylbenzoate?
The InChIKey is HILAEZBXONAYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O2P/c1-2-3-18-25-23(24)21-16-10-11-17-22(21)26(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-17H,2-3,18H2,1H3.
What are the key properties of butyl 2-diphenylphosphanylbenzoate?
butyl 2-diphenylphosphanylbenzoate has a molecular weight of 362.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-diphenylphosphanylbenzoate is sourced from PubChem (CID 87329990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).