ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide

C24H26BrO2P — CID 172866097

IUPACethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
SMILESBr.CCOC(=O)CCCc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25O2P.BrH/c1-2-26-24(25)19-11-13-20-12-9-10-18-23(20)27(21-14-5-3-6-15-21)22-16-7-4-8-17-22;/h3-10,12,14-18H,2,11,13,19H2,1H3;1H
InChIKeyZZZBASMZVPOQCE-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.91
Rot. Bonds8

About ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide

ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide (PubChem CID 172866097) has the molecular formula C24H26BrO2P and a molecular weight of 457.35 g/mol. Its IUPAC name is ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
PubChem CID172866097
Molecular FormulaC24H26BrO2P
Molecular Weight457.35 g/mol
Exact Mass456.09
IUPAC Nameethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
SMILESBr.CCOC(=O)CCCc1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H25O2P.BrH/c1-2-26-24(25)19-11-13-20-12-9-10-18-23(20)27(21-14-5-3-6-15-21)22-16-7-4-8-17-22;/h3-10,12,14-18H,2,11,13,19H2,1H3;1H
InChIKeyZZZBASMZVPOQCE-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
(2-butylphenyl)-diphenylphosphane;hydrobromide
CID 173070100
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
(2-pentylphenyl)-diphenylphosphane
CID 22731138
(2-ethylphenyl)-diphenylphosphane;hydrobromide
CID 172692670
ethyl 4-[2-[(dimethylamino)methyl]phenyl]butanoate
CID 159268955
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
4-(4-ethoxy-4-oxobutyl)naphthalene-1-carboxylic acid
CID 71469361
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
(2-diphenylphosphanylphenyl) pentanoate
CID 71406690
butyl 2-diphenylphosphanylbenzoate
CID 87329990
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide?
The IUPAC name of ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide (CID 172866097) is ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide.
What is the SMILES notation for ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide?
The canonical SMILES for ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide is Br.CCOC(=O)CCCc1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide?
The InChIKey is ZZZBASMZVPOQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O2P.BrH/c1-2-26-24(25)19-11-13-20-12-9-10-18-23(20)27(21-14-5-3-6-15-21)22-16-7-4-8-17-22;/h3-10,12,14-18H,2,11,13,19H2,1H3;1H.
What are the key properties of ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide?
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide has a molecular weight of 457.35 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide is sourced from PubChem (CID 172866097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).