2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid

C17H19Br2O4P — CID 68534585

IUPAC2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCP(O)O)cc2Br)ccc1O
InChIInChI=1S/C17H19Br2O4P/c1-10(2)13-9-12(3-4-16(13)20)23-17-14(18)7-11(8-15(17)19)5-6-24(21)22/h3-4,7-10,20-22H,5-6H2,1-2H3
InChIKeyAIDPSPPMVCUYHV-UHFFFAOYSA-N
MW478.12 g/mol
LogP5.67
Rot. Bonds6

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

2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid (PubChem CID 68534585) has the molecular formula C17H19Br2O4P and a molecular weight of 478.12 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
PubChem CID68534585
Molecular FormulaC17H19Br2O4P
Molecular Weight478.12 g/mol
Exact Mass475.94
IUPAC Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCP(O)O)cc2Br)ccc1O
InChIInChI=1S/C17H19Br2O4P/c1-10(2)13-9-12(3-4-16(13)20)23-17-14(18)7-11(8-15(17)19)5-6-24(21)22/h3-4,7-10,20-22H,5-6H2,1-2H3
InChIKeyAIDPSPPMVCUYHV-UHFFFAOYSA-N
XLogP5.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 55.67
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

N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
2-[[2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]acetyl]-iodoamino]-4-hydroxybutanoic acid
CID 87656600
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
CID 142928175
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
[2,6-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
CID 129066882
ethane;[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]methylphosphonic acid
CID 143340233
4-[4-[2-(benzylamino)ethyl]-2,6-diiodophenoxy]-2-propan-2-ylphenol;hydrochloride
CID 44537330

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid?
The IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid (CID 68534585) is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid?
The canonical SMILES for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid is CC(C)c1cc(Oc2c(Br)cc(CCP(O)O)cc2Br)ccc1O.
What is the InChIKey of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid?
The InChIKey is AIDPSPPMVCUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2O4P/c1-10(2)13-9-12(3-4-16(13)20)23-17-14(18)7-11(8-15(17)19)5-6-24(21)22/h3-4,7-10,20-22H,5-6H2,1-2H3.
What are the key properties of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid?
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid has a molecular weight of 478.12 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]ethylphosphonous acid is sourced from PubChem (CID 68534585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).