ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C21H30FO4P — CID 143340369

IUPACethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCC.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(F)c(C(C)C)c1
InChIInChI=1S/C19H24FO4P.C2H6/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-2/h5-9,12H,10-11H2,1-4H3,(H2,21,22,23);1-2H3
InChIKeyJBYDDUNTAIRSET-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.70
Rot. Bonds6

About ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 143340369) has the molecular formula C21H30FO4P and a molecular weight of 396.44 g/mol. Its IUPAC name is ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Nameethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID143340369
Molecular FormulaC21H30FO4P
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Nameethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCC.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(F)c(C(C)C)c1
InChIInChI=1S/C19H24FO4P.C2H6/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-2/h5-9,12H,10-11H2,1-4H3,(H2,21,22,23);1-2H3
InChIKeyJBYDDUNTAIRSET-UHFFFAOYSA-N
XLogP5.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
bis[[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methoxy]-oxophosphanium
CID 68960039
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524
2-[(4-fluoro-3-propan-2-ylphenyl)methyl]-1,3-dimethylbenzene
CID 141114297
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
CID 87087405
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 143340369) is ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is CC.Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(F)c(C(C)C)c1.
What is the InChIKey of ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is JBYDDUNTAIRSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FO4P.C2H6/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)24-11-25(21,22)23;1-2/h5-9,12H,10-11H2,1-4H3,(H2,21,22,23);1-2H3.
What are the key properties of ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 396.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 143340369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).