bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol

C18H32ClNO9P2 — CID 25006545

IUPACbis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol
SMILESCC(C)OOP(=O)(OOC(C)C)C(O)(c1ccnc(Cl)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H32ClNO9P2/c1-12(2)24-28-31(23,29-25-13(3)4)18(21,16-9-10-20-17(19)11-16)30(22,26-14(5)6)27-15(7)8/h9-15,21H,1-8H3
InChIKeyWHMMUKZAZZALAS-UHFFFAOYSA-N
MW503.85 g/mol
LogP5.79
Rot. Bonds13

About bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol

bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol (PubChem CID 25006545) has the molecular formula C18H32ClNO9P2 and a molecular weight of 503.85 g/mol. Its IUPAC name is bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol.

Molecular Properties

Compound Namebis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol
PubChem CID25006545
Molecular FormulaC18H32ClNO9P2
Molecular Weight503.85 g/mol
Exact Mass503.12
IUPAC Namebis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol
SMILESCC(C)OOP(=O)(OOC(C)C)C(O)(c1ccnc(Cl)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H32ClNO9P2/c1-12(2)24-28-31(23,29-25-13(3)4)18(21,16-9-10-20-17(19)11-16)30(22,26-14(5)6)27-15(7)8/h9-15,21H,1-8H3
InChIKeyWHMMUKZAZZALAS-UHFFFAOYSA-N
XLogP5.79
TPSA122.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-1-(4-fluorophenyl)ethane-1,2-diol
CID 146260150
2-chloro-4-(trifluoromethyl)pyridine;2-methyl-4-(trifluoromethyl)pyridine
CID 157088405
2-(2-chloro-4-pyridinyl)-1-cyclopropylpropan-2-ol
CID 123306255
3-(2-chloro-4-methoxyphenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 57421263
2-(2-chloro-4-pyridinyl)-2-methylpropanenitrile
CID 131271060
2-(2-chloro-4-pyridinyl)-2,2-diethoxy-N-methylethanamine
CID 87152692
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
3-(4-amino-2-chlorophenyl)-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 86629109
methyl 2-di(propan-2-yloxy)phosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 102113865
tert-butyl (2S)-2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 103822368
2-chloro-4-(2-methoxypentan-2-yl)pyridine
CID 123729466
4-(4-tert-butylphenoxy)-2-chloropyridine
CID 63777784

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol?
The IUPAC name of bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol (CID 25006545) is bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol.
What is the SMILES notation for bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol?
The canonical SMILES for bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol is CC(C)OOP(=O)(OOC(C)C)C(O)(c1ccnc(Cl)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol?
The InChIKey is WHMMUKZAZZALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClNO9P2/c1-12(2)24-28-31(23,29-25-13(3)4)18(21,16-9-10-20-17(19)11-16)30(22,26-14(5)6)27-15(7)8/h9-15,21H,1-8H3.
What are the key properties of bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol?
bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol has a molecular weight of 503.85 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-ylperoxy)phosphoryl-(2-chloro-4-pyridinyl)-di(propan-2-yloxy)phosphorylmethanol is sourced from PubChem (CID 25006545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).