ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid

C20H29O5P — CID 143340233

IUPACethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
SMILESCC.Cc1cc(CP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H23O5P.C2H6/c1-11(2)16-9-15(5-6-17(16)19)23-18-12(3)7-14(8-13(18)4)10-24(20,21)22;1-2/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22);1-2H3
InChIKeyVDTHBNWZRIAAIO-UHFFFAOYSA-N
MW380.42 g/mol
LogP5.63
Rot. Bonds5

About ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid

ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid (PubChem CID 143340233) has the molecular formula C20H29O5P and a molecular weight of 380.42 g/mol. Its IUPAC name is ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid.

Molecular Properties

Compound Nameethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
PubChem CID143340233
Molecular FormulaC20H29O5P
Molecular Weight380.42 g/mol
Exact Mass380.18
IUPAC Nameethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
SMILESCC.Cc1cc(CP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H23O5P.C2H6/c1-11(2)16-9-15(5-6-17(16)19)23-18-12(3)7-14(8-13(18)4)10-24(20,21)22;1-2/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22);1-2H3
InChIKeyVDTHBNWZRIAAIO-UHFFFAOYSA-N
XLogP5.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
[4-(4-hydroxy-3-iodophenoxy)-3-iodo-5-methylphenyl]methylphosphonic acid
CID 70936123
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
CID 129060864
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
CID 88964611
CID 88964611
ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
CID 90938223
formaldehyde;N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide;methanol
CID 143340424
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-yl]-methylphosphinic acid
CID 129060865
3-[3,5-dimethyl-4-(4-nitroso-3-propan-2-ylphenoxy)phenyl]propylphosphonic acid
CID 143340252

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid?
The IUPAC name of ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid (CID 143340233) is ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid.
What is the SMILES notation for ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid?
The canonical SMILES for ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid is CC.Cc1cc(CP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid?
The InChIKey is VDTHBNWZRIAAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O5P.C2H6/c1-11(2)16-9-15(5-6-17(16)19)23-18-12(3)7-14(8-13(18)4)10-24(20,21)22;1-2/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22);1-2H3.
What are the key properties of ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid?
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid has a molecular weight of 380.42 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid is sourced from PubChem (CID 143340233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).