sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate

C20H15ClF3NNaO7P — CID 46897715

IUPACsodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
SMILESCc1[nH]c(COP(=O)([O-])O)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.[Na+]
InChIInChI=1S/C20H16ClF3NO7P.Na/c1-11-18(21)19(26)17(16(25-11)10-30-33(27,28)29)12-2-4-13(5-3-12)31-14-6-8-15(9-7-14)32-20(22,23)24;/h2-9H,10H2,1H3,(H,25,26)(H2,27,28,29);/q;+1/p-1
InChIKeyRZFZSZDVVPNHAP-UHFFFAOYSA-M
MW527.75 g/mol
LogP1.68
Rot. Bonds7

About sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate

sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate (PubChem CID 46897715) has the molecular formula C20H15ClF3NNaO7P and a molecular weight of 527.75 g/mol. Its IUPAC name is sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
PubChem CID46897715
Molecular FormulaC20H15ClF3NNaO7P
Molecular Weight527.75 g/mol
Exact Mass527.01
IUPAC Namesodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate
SMILESCc1[nH]c(COP(=O)([O-])O)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.[Na+]
InChIInChI=1S/C20H16ClF3NO7P.Na/c1-11-18(21)19(26)17(16(25-11)10-30-33(27,28)29)12-2-4-13(5-3-12)31-14-6-8-15(9-7-14)32-20(22,23)24;/h2-9H,10H2,1H3,(H,25,26)(H2,27,28,29);/q;+1/p-1
InChIKeyRZFZSZDVVPNHAP-UHFFFAOYSA-M
XLogP1.68
TPSA120.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.75
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate?
The IUPAC name of sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate (CID 46897715) is sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate?
The canonical SMILES for sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate is Cc1[nH]c(COP(=O)([O-])O)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(=O)c1Cl.[Na+].
What is the InChIKey of sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate?
The InChIKey is RZFZSZDVVPNHAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16ClF3NO7P.Na/c1-11-18(21)19(26)17(16(25-11)10-30-33(27,28)29)12-2-4-13(5-3-12)31-14-6-8-15(9-7-14)32-20(22,23)24;/h2-9H,10H2,1H3,(H,25,26)(H2,27,28,29);/q;+1/p-1.
What are the key properties of sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate?
sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate has a molecular weight of 527.75 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-chloro-6-methyl-4-oxo-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 46897715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).