[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium

C34H38O3P+ — CID 87902741

IUPAC[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium
SMILESCCOC(=O)COc1c(C)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C34H38O3P/c1-6-36-32(35)24-37-33-26(2)22-27(23-31(33)34(3,4)5)25-38(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-23H,6,24-25H2,1-5H3/q+1
InChIKeyXKNINBUTKZLEPI-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.73
Rot. Bonds9

About [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium

[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium (PubChem CID 87902741) has the molecular formula C34H38O3P+ and a molecular weight of 525.65 g/mol. Its IUPAC name is [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium
PubChem CID87902741
Molecular FormulaC34H38O3P+
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium
SMILESCCOC(=O)COc1c(C)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C34H38O3P/c1-6-36-32(35)24-37-33-26(2)22-27(23-31(33)34(3,4)5)25-38(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-23H,6,24-25H2,1-5H3/q+1
InChIKeyXKNINBUTKZLEPI-UHFFFAOYSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
(4-ethoxycarbonylphenyl)methyl-triphenylphosphanium
CID 4073110
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
2-(2,6-dimethylphenoxy)acetic acid;ethyl 2-(2,6-dimethylphenoxy)acetate
CID 158433715
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
ethyl 2-[[26,27,28-tris(2-ethoxy-2-oxoethoxy)-5,11,17,23-tetraphenyl-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetate
CID 101405265
ethyl 2-[4-[4-[4-[4-[4-(4-tert-butyl-2-methyl-6-sulfanylphenyl)-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenyl]-2-methyl-6-sulfanylphenoxy]acetate
CID 70797005
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333
ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
benzyl(triphenyl)phosphanium;fluoro butanoate
CID 87986174
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
CID 22416421

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium?
The IUPAC name of [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium (CID 87902741) is [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium?
The canonical SMILES for [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium is CCOC(=O)COc1c(C)cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium?
The InChIKey is XKNINBUTKZLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O3P/c1-6-36-32(35)24-37-33-26(2)22-27(23-31(33)34(3,4)5)25-38(28-16-10-7-11-17-28,29-18-12-8-13-19-29)30-20-14-9-15-21-30/h7-23H,6,24-25H2,1-5H3/q+1.
What are the key properties of [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium?
[3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium has a molecular weight of 525.65 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-(2-ethoxy-2-oxoethoxy)-5-methylphenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 87902741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).