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

C17H19Cl2O6P — CID 143340199

IUPAC[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C17H19Cl2O6P/c1-10(2)13-6-11(4-5-16(13)20)25-17-14(18)7-12(8-15(17)19)24-9-26(21,22)23-3/h4-8,10,20H,9H2,1-3H3,(H,21,22)
InChIKeyQKMUDLGJWNDHBV-UHFFFAOYSA-N
MW421.21 g/mol
LogP5.78
Rot. Bonds7

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

[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid (PubChem CID 143340199) has the molecular formula C17H19Cl2O6P and a molecular weight of 421.21 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
PubChem CID143340199
Molecular FormulaC17H19Cl2O6P
Molecular Weight421.21 g/mol
Exact Mass420.03
IUPAC Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid
SMILESCOP(=O)(O)COc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C17H19Cl2O6P/c1-10(2)13-6-11(4-5-16(13)20)25-17-14(18)7-12(8-15(17)19)24-9-26(21,22)23-3/h4-8,10,20H,9H2,1-3H3,(H,21,22)
InChIKeyQKMUDLGJWNDHBV-UHFFFAOYSA-N
XLogP5.78
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.21
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dichloro-4-(4-methoxy-3-isopropylphenoxy)benzylalcohol
CID 11131640
3,5-Dichloro-4-(3'-iso-propyl-4'-hydroxyphenoxy)benzylphosphonic acid
CID 25149592
4-(2,4-Dichlorophenoxy)-2-methylphenol
CID 145980582
[3,5-Dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid
CID 15941854
3-Chloro-5-methyl-4-[4-[4-(trifluoromethoxy)phenoxy]butoxy]phenol
CID 53664638
3,5-Dichloro-4-[4-(3-fluorophenyl)butoxy]phenol
CID 53691255
3,5-Dichloro-4-[4-[3-(trifluoromethoxy)phenyl]butoxy]phenol
CID 53852062
3,5-Dichloro-4-[3-[3-(trifluoromethoxy)phenyl]propoxy]phenol
CID 53861386
3,5-Dichloro-4-[4-(4-fluorophenyl)butoxy]phenol
CID 54335800
3,5-Dichloro-4-[1-[3-(trifluoromethoxy)phenyl]but-1-enoxy]phenol
CID 57213870
[3,5-Dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]cyclohexa-2,4-dien-1-yl]methylphosphonic acid
CID 66656710
Diethyl 3,5-dichloro-4-[3'-(4-fluorobenzyl)-4'-hydroxyphenoxy]benzylphosphonate
CID 86603456

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid?
The IUPAC name of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid (CID 143340199) is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid.
What is the SMILES notation for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid?
The canonical SMILES for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid is COP(=O)(O)COc1cc(Cl)c(Oc2ccc(O)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid?
The InChIKey is QKMUDLGJWNDHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2O6P/c1-10(2)13-6-11(4-5-16(13)20)25-17-14(18)7-12(8-15(17)19)24-9-26(21,22)23-3/h4-8,10,20H,9H2,1-3H3,(H,21,22).
What are the key properties of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid?
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid has a molecular weight of 421.21 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenoxy]methyl-methoxyphosphinic acid is sourced from PubChem (CID 143340199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).