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

C16H17Br2O6P — CID 15941997

IUPAC[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(OCP(=O)(O)O)cc2Br)ccc1O
InChIInChI=1S/C16H17Br2O6P/c1-9(2)12-5-10(3-4-15(12)19)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)
InChIKeyKHQSAJNTRGEQEQ-UHFFFAOYSA-N
MW496.09 g/mol
LogP5.35
Rot. Bonds6

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

[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (PubChem CID 15941997) has the molecular formula C16H17Br2O6P and a molecular weight of 496.09 g/mol. Its IUPAC name is [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
PubChem CID15941997
Molecular FormulaC16H17Br2O6P
Molecular Weight496.09 g/mol
Exact Mass493.91
IUPAC Name[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(OCP(=O)(O)O)cc2Br)ccc1O
InChIInChI=1S/C16H17Br2O6P/c1-9(2)12-5-10(3-4-15(12)19)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)
InChIKeyKHQSAJNTRGEQEQ-UHFFFAOYSA-N
XLogP5.35
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.09
LogP ≤ 55.35
H-Bond Donors ≤ 53
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-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The IUPAC name of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid (CID 15941997) is [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid.
What is the SMILES notation for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The canonical SMILES for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is CC(C)c1cc(Oc2c(Br)cc(OCP(=O)(O)O)cc2Br)ccc1O.
What is the InChIKey of [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
The InChIKey is KHQSAJNTRGEQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2O6P/c1-9(2)12-5-10(3-4-15(12)19)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-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid?
[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid has a molecular weight of 496.09 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid is sourced from PubChem (CID 15941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).