[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid

C20H28O7P2 — CID 118859901

IUPAC[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid
SMILESCC(C)COP(=O)(O)c1ccc(Oc2ccc(P(=O)(O)OCC(C)C)cc2)cc1
InChIInChI=1S/C20H28O7P2/c1-15(2)13-25-28(21,22)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(23,24)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyNKVYVKFACVUYJQ-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.45
Rot. Bonds10

About [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid

[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid (PubChem CID 118859901) has the molecular formula C20H28O7P2 and a molecular weight of 442.39 g/mol. Its IUPAC name is [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid.

Molecular Properties

Compound Name[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid
PubChem CID118859901
Molecular FormulaC20H28O7P2
Molecular Weight442.39 g/mol
Exact Mass442.13
IUPAC Name[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid
SMILESCC(C)COP(=O)(O)c1ccc(Oc2ccc(P(=O)(O)OCC(C)C)cc2)cc1
InChIInChI=1S/C20H28O7P2/c1-15(2)13-25-28(21,22)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(23,24)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyNKVYVKFACVUYJQ-UHFFFAOYSA-N
XLogP4.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.45
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

(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
bis(4-methylphenyl) 2-methylpropyl phosphate
CID 172710371
[4-(2-methylpropoxy)benzoyl]phosphonic acid
CID 170613482
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
2-hexyldodecoxy(phenyl)phosphinic acid
CID 10223298
bis(2-methylpropoxy)phosphoryl-(4-methoxyphenyl)methanamine
CID 102572312
1-diethylphosphoryl-4-phenoxybenzene
CID 139885609
4-[4-(2-methylpropoxy)phenoxy]-N,N-diphenylaniline
CID 58701260
2-methylpropyl phosphate
CID 22629809
bis(2-methylpropoxy)phosphoryl-pyridin-4-ylmethanol
CID 18859992
bis(2-methylpropyl) [4-(2,4,4-trimethylpentan-2-yl)phenyl] phosphate
CID 154167603
N-[bis(2-methylpropoxy)phosphoryl]aniline
CID 3065120

Frequently Asked Questions

What is the IUPAC name of [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid?
The IUPAC name of [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid (CID 118859901) is [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid.
What is the SMILES notation for [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid?
The canonical SMILES for [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid is CC(C)COP(=O)(O)c1ccc(Oc2ccc(P(=O)(O)OCC(C)C)cc2)cc1.
What is the InChIKey of [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid?
The InChIKey is NKVYVKFACVUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7P2/c1-15(2)13-25-28(21,22)19-9-5-17(6-10-19)27-18-7-11-20(12-8-18)29(23,24)26-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid?
[4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid has a molecular weight of 442.39 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[hydroxy(2-methylpropoxy)phosphoryl]phenoxy]phenyl]-(2-methylpropoxy)phosphinic acid is sourced from PubChem (CID 118859901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).