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

C16H18Cl2NO5P — CID 15941998

IUPAC[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCP(=O)(O)O)cc2Cl)ccc1O
InChIInChI=1S/C16H18Cl2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23)
InChIKeyVBUJXSSBBJJPKZ-UHFFFAOYSA-N
MW406.20 g/mol
LogP5.16
Rot. Bonds6

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

[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid (PubChem CID 15941998) has the molecular formula C16H18Cl2NO5P and a molecular weight of 406.20 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid
PubChem CID15941998
Molecular FormulaC16H18Cl2NO5P
Molecular Weight406.20 g/mol
Exact Mass405.03
IUPAC Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCP(=O)(O)O)cc2Cl)ccc1O
InChIInChI=1S/C16H18Cl2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23)
InChIKeyVBUJXSSBBJJPKZ-UHFFFAOYSA-N
XLogP5.16
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.20
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid (CID 15941998) is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid is CC(C)c1cc(Oc2c(Cl)cc(NCP(=O)(O)O)cc2Cl)ccc1O.
What is the InChIKey of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid?
The InChIKey is VBUJXSSBBJJPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2NO5P/c1-9(2)12-7-11(3-4-15(12)20)24-16-13(17)5-10(6-14(16)18)19-8-25(21,22)23/h3-7,9,19-20H,8H2,1-2H3,(H2,21,22,23).
What are the key properties of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid?
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid has a molecular weight of 406.20 g/mol, XLogP of 5.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]methylphosphonic acid is sourced from PubChem (CID 15941998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).