(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid

C16H15FN2O3P+ — CID 164838839

IUPAC(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
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/p+1
InChIKeyHBUDOSQKSMHSRU-UHFFFAOYSA-O
MW333.28 g/mol
LogP2.23
Rot. Bonds4

About (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid

(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid (PubChem CID 164838839) has the molecular formula C16H15FN2O3P+ and a molecular weight of 333.28 g/mol. Its IUPAC name is (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid.

Molecular Properties

Compound Name(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
PubChem CID164838839
Molecular FormulaC16H15FN2O3P+
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
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/p+1
InChIKeyHBUDOSQKSMHSRU-UHFFFAOYSA-O
XLogP2.23
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
CID 164838816
(4-Fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
CID 164838838
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
Methoxy-[2-methyl-6-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid
CID 164838815
(2-Methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid
CID 164838817
Methoxy-[2-methyl-7-(trifluoromethyl)cinnolin-2-ium-4-yl]phosphinic acid
CID 164838843
Methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
CID 13911176
Ethoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid
CID 13911183
Butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinate
CID 13911184

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid?
The IUPAC name of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid (CID 164838839) is (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid.
What is the SMILES notation for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid?
The canonical SMILES for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid 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)phosphinic acid?
The InChIKey is HBUDOSQKSMHSRU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid?
(4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid has a molecular weight of 333.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid is sourced from PubChem (CID 164838839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).