[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid

C18H22Br2NO5P — CID 129060871

IUPAC[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CNc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2C)c(Br)c1
InChIInChI=1S/C18H22Br2NO5P/c1-10(2)17-11(3)16(6-5-15(17)22)26-18-13(19)7-12(8-14(18)20)21-9-27(23,24)25-4/h5-8,10,21-22H,9H2,1-4H3,(H,23,24)
InChIKeyGVKCMFOKUKRPAU-UHFFFAOYSA-N
MW523.16 g/mol
LogP6.34
Rot. Bonds7

About [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid

[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid (PubChem CID 129060871) has the molecular formula C18H22Br2NO5P and a molecular weight of 523.16 g/mol. Its IUPAC name is [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid
PubChem CID129060871
Molecular FormulaC18H22Br2NO5P
Molecular Weight523.16 g/mol
Exact Mass520.96
IUPAC Name[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)CNc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2C)c(Br)c1
InChIInChI=1S/C18H22Br2NO5P/c1-10(2)17-11(3)16(6-5-15(17)22)26-18-13(19)7-12(8-14(18)20)21-9-27(23,24)25-4/h5-8,10,21-22H,9H2,1-4H3,(H,23,24)
InChIKeyGVKCMFOKUKRPAU-UHFFFAOYSA-N
XLogP6.34
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.16
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-(2-hydroxy-4-propan-2-ylphenoxy)phenyl]methylphosphonic acid
CID 141114277
[3,5-dichloro-4-(4-hydroxynaphthalen-1-yl)oxyanilino]methylphosphonic acid
CID 11998226
3-(2,6-dibromo-4-methylphenoxy)-6-hydroxyphthalic acid
CID 14644844
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
CID 142928175
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
CID 143340199
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 158126818
[4-[(4-hydroxy-2-methyl-3-propan-2-ylphenyl)methyl]-3-methylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 91092287
1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone
CID 144564976
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
ethyl 2-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxybenzoyl]amino]-3-methylbutanoate
CID 67041525

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid?
The IUPAC name of [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid (CID 129060871) is [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid.
What is the SMILES notation for [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid?
The canonical SMILES for [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid is COP(=O)(O)CNc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2C)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid?
The InChIKey is GVKCMFOKUKRPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Br2NO5P/c1-10(2)17-11(3)16(6-5-15(17)22)26-18-13(19)7-12(8-14(18)20)21-9-27(23,24)25-4/h5-8,10,21-22H,9H2,1-4H3,(H,23,24).
What are the key properties of [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid?
[3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid has a molecular weight of 523.16 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(4-hydroxy-2-methyl-3-propan-2-ylphenoxy)anilino]methyl-methoxyphosphinic acid is sourced from PubChem (CID 129060871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).