(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate

C16H14FN2O3P — CID 164838838

IUPAC(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
SMILESC[n+]1cc(P(=O)([O-])OCc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C16H14FN2O3P/c1-19-10-16(14-4-2-3-5-15(14)18-19)23(20,21)22-11-12-6-8-13(17)9-7-12/h2-10H,11H2,1H3
InChIKeyHBUDOSQKSMHSRU-UHFFFAOYSA-N
MW332.27 g/mol
LogP1.59
Rot. Bonds4

About (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate

(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate (PubChem CID 164838838) has the molecular formula C16H14FN2O3P and a molecular weight of 332.27 g/mol. Its IUPAC name is (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate.

Molecular Properties

Compound Name(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
PubChem CID164838838
Molecular FormulaC16H14FN2O3P
Molecular Weight332.27 g/mol
Exact Mass332.07
IUPAC Name(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
SMILESC[n+]1cc(P(=O)([O-])OCc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C16H14FN2O3P/c1-19-10-16(14-4-2-3-5-15(14)18-19)23(20,21)22-11-12-6-8-13(17)9-7-12/h2-10H,11H2,1H3
InChIKeyHBUDOSQKSMHSRU-UHFFFAOYSA-N
XLogP1.59
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;2,2,2-trifluoroacetate
CID 153614592
Methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
CID 164838814
(2-Methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
CID 164838816
Methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinate
CID 164838842
Ethoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate
CID 167587497
Butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate
CID 167698480
(Z)-N-quinolin-1-ium-1-ylbenzenecarboximidate
CID 11021239
(2-Methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid
CID 164838817
(4-Fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
CID 164838839
Methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
CID 13911176
Ethoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
CID 13911183

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate?
The IUPAC name of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate (CID 164838838) is (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate.
What is the SMILES notation for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate?
The canonical SMILES for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate is C[n+]1cc(P(=O)([O-])OCc2ccc(F)cc2)c2ccccc2n1.
What is the InChIKey of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate?
The InChIKey is HBUDOSQKSMHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN2O3P/c1-19-10-16(14-4-2-3-5-15(14)18-19)23(20,21)22-11-12-6-8-13(17)9-7-12/h2-10H,11H2,1H3.
What are the key properties of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate?
(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate has a molecular weight of 332.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate is sourced from PubChem (CID 164838838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).