3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium

C20H26O3P+ — CID 129091629

IUPAC3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium
SMILESCOc1cccc(OC)c1-c1cccc2c1[P+](C)(C(C)(C)C)CO2
InChIInChI=1S/C20H26O3P/c1-20(2,3)24(6)13-23-17-12-7-9-14(19(17)24)18-15(21-4)10-8-11-16(18)22-5/h7-12H,13H2,1-6H3/q+1
InChIKeyUQKFIFYHXCGSOB-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.79
Rot. Bonds3

About 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium

3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium (PubChem CID 129091629) has the molecular formula C20H26O3P+ and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium.

Molecular Properties

Compound Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium
PubChem CID129091629
Molecular FormulaC20H26O3P+
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium
SMILESCOc1cccc(OC)c1-c1cccc2c1[P+](C)(C(C)(C)C)CO2
InChIInChI=1S/C20H26O3P/c1-20(2,3)24(6)13-23-17-12-7-9-14(19(17)24)18-15(21-4)10-8-11-16(18)22-5/h7-12H,13H2,1-6H3/q+1
InChIKeyUQKFIFYHXCGSOB-UHFFFAOYSA-N
XLogP4.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.79
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

(3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1-benzofuran
CID 138643559
(2R,3R)-3-tert-butyl-2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 138319716
(3S)-4-(2,6-dimethoxyphenyl)-3-propan-2-yl-2H-1,3-benzoxaphosphole
CID 70854585
(2S)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 155907329
(2R)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 5316661
3,3-dimethyl-4-phenyl-2H-1,3-benzoxaphosphol-3-ium
CID 167298120
(2S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3-benzoxaphosphole
CID 134562972
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-(2-methoxypropan-2-yl)-2H-1,3λ5-benzoxaphosphole 3-oxide
CID 134563023
(2S,3S)-3-tert-butyl-2-ditert-butylphosphoryl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 156596985
(3R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 155887923
(2R)-2-benzyl-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphole
CID 163353664

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium?
The IUPAC name of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium (CID 129091629) is 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium.
What is the SMILES notation for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium?
The canonical SMILES for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium is COc1cccc(OC)c1-c1cccc2c1[P+](C)(C(C)(C)C)CO2.
What is the InChIKey of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium?
The InChIKey is UQKFIFYHXCGSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3P/c1-20(2,3)24(6)13-23-17-12-7-9-14(19(17)24)18-15(21-4)10-8-11-16(18)22-5/h7-12H,13H2,1-6H3/q+1.
What are the key properties of 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium?
3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium has a molecular weight of 345.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,6-dimethoxyphenyl)-3-methyl-2H-1,3-benzoxaphosphol-3-ium is sourced from PubChem (CID 129091629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).