3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid

C20H26NO5P — CID 143340252

IUPAC3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
SMILESCc1cc(CCCP(=O)(O)O)cc(C)c1Oc1ccc(N=O)c(C(C)C)c1
InChIInChI=1S/C20H26NO5P/c1-13(2)18-12-17(7-8-19(18)21-22)26-20-14(3)10-16(11-15(20)4)6-5-9-27(23,24)25/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25)
InChIKeyMHOPMEBNMUPRIP-UHFFFAOYSA-N
MW391.40 g/mol
LogP5.73
Rot. Bonds8

About 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid

3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid (PubChem CID 143340252) has the molecular formula C20H26NO5P and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
PubChem CID143340252
Molecular FormulaC20H26NO5P
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
SMILESCc1cc(CCCP(=O)(O)O)cc(C)c1Oc1ccc(N=O)c(C(C)C)c1
InChIInChI=1S/C20H26NO5P/c1-13(2)18-12-17(7-8-19(18)21-22)26-20-14(3)10-16(11-15(20)4)6-5-9-27(23,24)25/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25)
InChIKeyMHOPMEBNMUPRIP-UHFFFAOYSA-N
XLogP5.73
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
[1-amino-2-[4-(3-ethyl-4-nitrosophenoxy)-3,5-dimethylphenyl]ethyl]phosphonic acid;ethane
CID 143340102
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
CID 129060864
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
CID 90938223
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-yl]-methylphosphinic acid
CID 129060865
2-[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]ethyl-methylphosphinic acid
CID 70972378
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid (CID 143340252) is 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid is Cc1cc(CCCP(=O)(O)O)cc(C)c1Oc1ccc(N=O)c(C(C)C)c1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid?
The InChIKey is MHOPMEBNMUPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO5P/c1-13(2)18-12-17(7-8-19(18)21-22)26-20-14(3)10-16(11-15(20)4)6-5-9-27(23,24)25/h7-8,10-13H,5-6,9H2,1-4H3,(H2,23,24,25).
What are the key properties of 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid?
3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid has a molecular weight of 391.40 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid is sourced from PubChem (CID 143340252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).