[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid

C18H21Br2O6P — CID 129066882

IUPAC[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1c(Br)c(OCP(=O)(O)O)c(Br)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H21Br2O6P/c1-9(2)13-7-12(5-6-14(13)21)26-17-10(3)15(19)18(16(20)11(17)4)25-8-27(22,23)24/h5-7,9,21H,8H2,1-4H3,(H2,22,23,24)
InChIKeyUTBIBANFAWISLV-UHFFFAOYSA-N
MW524.14 g/mol
LogP5.96
Rot. Bonds6

About [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid

[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 129066882) has the molecular formula C18H21Br2O6P and a molecular weight of 524.14 g/mol. Its IUPAC name is [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID129066882
Molecular FormulaC18H21Br2O6P
Molecular Weight524.14 g/mol
Exact Mass521.94
IUPAC Name[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1c(Br)c(OCP(=O)(O)O)c(Br)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H21Br2O6P/c1-9(2)13-7-12(5-6-14(13)21)26-17-10(3)15(19)18(16(20)11(17)4)25-8-27(22,23)24/h5-7,9,21H,8H2,1-4H3,(H2,22,23,24)
InChIKeyUTBIBANFAWISLV-UHFFFAOYSA-N
XLogP5.96
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.14
LogP ≤ 55.96
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

CID 88964611
CID 88964611
[3-amino-5-cyano-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
CID 143340366
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199
[difluoro-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methyl]-methylphosphinic acid
CID 129060864
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
[5-(4-hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-1-benzofuran-2-yl]-methylphosphinic acid
CID 129060865
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
3-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-diiodophenoxy]pentan-3-ylphosphonic acid
CID 66642742
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid (CID 129066882) is [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid is Cc1c(Br)c(OCP(=O)(O)O)c(Br)c(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is UTBIBANFAWISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2O6P/c1-9(2)13-7-12(5-6-14(13)21)26-17-10(3)15(19)18(16(20)11(17)4)25-8-27(22,23)24/h5-7,9,21H,8H2,1-4H3,(H2,22,23,24).
What are the key properties of [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 524.14 g/mol, XLogP of 5.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 129066882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).