ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid

C22H36NO4P — CID 143340063

IUPACethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid
SMILESCC.CC.Cc1cc(OCP(O)O)cc(C)c1Nc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H24NO4P.2C2H6/c1-11(2)16-9-14(5-6-17(16)20)19-18-12(3)7-15(8-13(18)4)23-10-24(21)22;2*1-2/h5-9,11,19-22H,10H2,1-4H3;2*1-2H3
InChIKeyCVXOQOGURXEOGD-UHFFFAOYSA-N
MW409.51 g/mol
LogP6.56
Rot. Bonds6

About ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid

ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid (PubChem CID 143340063) has the molecular formula C22H36NO4P and a molecular weight of 409.51 g/mol. Its IUPAC name is ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid.

Molecular Properties

Compound Nameethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid
PubChem CID143340063
Molecular FormulaC22H36NO4P
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Nameethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid
SMILESCC.CC.Cc1cc(OCP(O)O)cc(C)c1Nc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H24NO4P.2C2H6/c1-11(2)16-9-14(5-6-17(16)20)19-18-12(3)7-15(8-13(18)4)23-10-24(21)22;2*1-2/h5-9,11,19-22H,10H2,1-4H3;2*1-2H3
InChIKeyCVXOQOGURXEOGD-UHFFFAOYSA-N
XLogP6.56
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-propan-2-ylbenzene-1,4-diol
CID 142526046
[1-(4-hydroxy-3-propan-2-ylphenyl)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-5-yl]oxymethylphosphonous acid
CID 156555942
4-[(4-hydroxy-3-propan-2-ylphenyl)methoxy]-3,5-dimethylphenol
CID 174513333
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-N-prop-2-enylacetamide
CID 134249295
1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 157389999
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
bis[[4-(4-hydroxy-3-propan-2-ylphenyl)sulfanyl-3,5-dimethylphenoxy]methoxy]-oxophosphanium
CID 66642777
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid?
The IUPAC name of ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid (CID 143340063) is ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid.
What is the SMILES notation for ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid?
The canonical SMILES for ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid is CC.CC.Cc1cc(OCP(O)O)cc(C)c1Nc1ccc(O)c(C(C)C)c1.
What is the InChIKey of ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid?
The InChIKey is CVXOQOGURXEOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO4P.2C2H6/c1-11(2)16-9-14(5-6-17(16)20)19-18-12(3)7-15(8-13(18)4)23-10-24(21)22;2*1-2/h5-9,11,19-22H,10H2,1-4H3;2*1-2H3.
What are the key properties of ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid?
ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid has a molecular weight of 409.51 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-hydroxy-3-propan-2-ylanilino)-3,5-dimethylphenoxy]methylphosphonous acid is sourced from PubChem (CID 143340063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).