[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid

C16H17Cl2O6P — CID 141114258

IUPAC[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(O)ccc1Oc1c(Cl)cc(OCP(=O)(O)O)cc1Cl
InChIInChI=1S/C16H17Cl2O6P/c1-9(2)12-5-10(19)3-4-15(12)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyKYGLUKVZCHCKNE-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.13
Rot. Bonds6

About [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid

[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (PubChem CID 141114258) has the molecular formula C16H17Cl2O6P and a molecular weight of 407.19 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
PubChem CID141114258
Molecular FormulaC16H17Cl2O6P
Molecular Weight407.19 g/mol
Exact Mass406.01
IUPAC Name[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(O)ccc1Oc1c(Cl)cc(OCP(=O)(O)O)cc1Cl
InChIInChI=1S/C16H17Cl2O6P/c1-9(2)12-5-10(19)3-4-15(12)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyKYGLUKVZCHCKNE-UHFFFAOYSA-N
XLogP5.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199
[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
CID 141114227
4-(4-ethoxyphenoxy)-3-propan-2-ylphenol
CID 21466412
CID 88964611
CID 88964611
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
CID 143340366
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882
3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
CID 175072246
2-[2,6-dichloro-4-[[ethoxy(methyl)phosphoryl]methoxy]phenoxy]-4-propan-2-ylpyrimidin-5-ol
CID 170100452
[3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methylphosphonic acid
CID 11998226
2,6-bis[2,6-dichloro-4-(2-methoxyethoxymethoxy)phenoxy]benzene-1,4-diol
CID 10651728
[2,6-diiodo-4-[[4-(methoxymethoxy)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 87487379

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (CID 141114258) is [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is CC(C)c1cc(O)ccc1Oc1c(Cl)cc(OCP(=O)(O)O)cc1Cl.
What is the InChIKey of [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The InChIKey is KYGLUKVZCHCKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2O6P/c1-9(2)12-5-10(19)3-4-15(12)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid has a molecular weight of 407.19 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is sourced from PubChem (CID 141114258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).