(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide

C26H28BrO2P — CID 139057460

IUPAC(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide
SMILESCCOC(=O)C1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C26H28O2P.BrH/c1-2-28-25(27)26(20-12-13-21-26)29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKeyWCDLWUNMXHJESS-UHFFFAOYSA-M
MW483.39 g/mol
LogP1.86
Rot. Bonds6

About (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide

(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide (PubChem CID 139057460) has the molecular formula C26H28BrO2P and a molecular weight of 483.39 g/mol. Its IUPAC name is (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide
PubChem CID139057460
Molecular FormulaC26H28BrO2P
Molecular Weight483.39 g/mol
Exact Mass482.10
IUPAC Name(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide
SMILESCCOC(=O)C1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1.[Br-]
InChIInChI=1S/C26H28O2P.BrH/c1-2-28-25(27)26(20-12-13-21-26)29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1
InChIKeyWCDLWUNMXHJESS-UHFFFAOYSA-M
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 51.86
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 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
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ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate
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8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
ethyl 1-[(2,2-diphenylacetyl)amino]cyclohexane-1-carboxylate
CID 60556789
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-phenylcyclopent-2-ene-1-carboxylate
CID 10420867
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
ethyl 1-(4-methylphenyl)-2-oxocyclohexane-1-carboxylate
CID 11402717
ethyl (3R)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 95220722

Frequently Asked Questions

What is the IUPAC name of (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide?
The IUPAC name of (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide (CID 139057460) is (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide.
What is the SMILES notation for (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide?
The canonical SMILES for (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide is CCOC(=O)C1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCCC1.[Br-].
What is the InChIKey of (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide?
The InChIKey is WCDLWUNMXHJESS-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28O2P.BrH/c1-2-28-25(27)26(20-12-13-21-26)29(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,2,12-13,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide?
(1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide has a molecular weight of 483.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycarbonylcyclopentyl)-triphenylphosphanium bromide is sourced from PubChem (CID 139057460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).