[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten

C19H18F5O4PW — CID 140741005

IUPAC[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten
SMILESCC(C)OC(=O)[C@@H](C)CP(=[W])(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H18F5O4P.W/c1-10(2)26-19(25)11(3)9-29(27-12-7-5-4-6-8-12)28-18-16(23)14(21)13(20)15(22)17(18)24;/h4-8,10-11H,9H2,1-3H3;/t11-,29?;/m0./s1
InChIKeyBJHNZZQWZVHDNE-ZZKYIAMPSA-N
MW620.15 g/mol
LogP5.74
Rot. Bonds8

About [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten

[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten (PubChem CID 140741005) has the molecular formula C19H18F5O4PW and a molecular weight of 620.15 g/mol. Its IUPAC name is [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten.

Molecular Properties

Compound Name[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten
PubChem CID140741005
Molecular FormulaC19H18F5O4PW
Molecular Weight620.15 g/mol
Exact Mass620.04
IUPAC Name[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten
SMILESCC(C)OC(=O)[C@@H](C)CP(=[W])(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H18F5O4P.W/c1-10(2)26-19(25)11(3)9-29(27-12-7-5-4-6-8-12)28-18-16(23)14(21)13(20)15(22)17(18)24;/h4-8,10-11H,9H2,1-3H3;/t11-,29?;/m0./s1
InChIKeyBJHNZZQWZVHDNE-ZZKYIAMPSA-N
XLogP5.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 53476763
propan-2-yl 2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 87400602
propan-2-yl (2S)-2-[methyl-[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 163830572
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoate
CID 118571155
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
CID 129121078
propan-2-yl (2R)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 130377334
propan-2-yl (2R)-2-methyl-3-[(4-nitrophenoxy)-phenoxyphosphoryl]propanoate
CID 123227091
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
(2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-(4-phenylphenoxy)phosphoryl]amino]propanoic acid
CID 175230879

Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten?
The IUPAC name of [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten (CID 140741005) is [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten.
What is the SMILES notation for [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten?
The canonical SMILES for [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten is CC(C)OC(=O)[C@@H](C)CP(=[W])(Oc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten?
The InChIKey is BJHNZZQWZVHDNE-ZZKYIAMPSA-N. The full InChI is InChI=1S/C19H18F5O4P.W/c1-10(2)26-19(25)11(3)9-29(27-12-7-5-4-6-8-12)28-18-16(23)14(21)13(20)15(22)17(18)24;/h4-8,10-11H,9H2,1-3H3;/t11-,29?;/m0./s1.
What are the key properties of [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten?
[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten has a molecular weight of 620.15 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten is sourced from PubChem (CID 140741005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).