[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid

C12H14FN2O4P — CID 67549531

IUPAC[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid
SMILESCOc1cc(C(F)P(=O)(O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C12H14FN2O4P/c1-8-6-15(7-14-8)10-4-3-9(5-11(10)19-2)12(13)20(16,17)18/h3-7,12H,1-2H3,(H2,16,17,18)
InChIKeyRPTIULSAOACRHC-UHFFFAOYSA-N
MW300.23 g/mol
LogP2.34
Rot. Bonds4

About [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid

[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid (PubChem CID 67549531) has the molecular formula C12H14FN2O4P and a molecular weight of 300.23 g/mol. Its IUPAC name is [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid
PubChem CID67549531
Molecular FormulaC12H14FN2O4P
Molecular Weight300.23 g/mol
Exact Mass300.07
IUPAC Name[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid
SMILESCOc1cc(C(F)P(=O)(O)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C12H14FN2O4P/c1-8-6-15(7-14-8)10-4-3-9(5-11(10)19-2)12(13)20(16,17)18/h3-7,12H,1-2H3,(H2,16,17,18)
InChIKeyRPTIULSAOACRHC-UHFFFAOYSA-N
XLogP2.34
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
CID 140582920
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]urea
CID 24855696
3-methoxy-4-(4-methylimidazol-1-yl)benzenesulfonyl chloride
CID 59591064
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
4-methyl-1-[4-propan-2-yl-2-(trifluoromethoxy)phenyl]imidazole
CID 59502215
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783

Frequently Asked Questions

What is the IUPAC name of [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid?
The IUPAC name of [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid (CID 67549531) is [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid.
What is the SMILES notation for [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid?
The canonical SMILES for [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid is COc1cc(C(F)P(=O)(O)O)ccc1-n1cnc(C)c1.
What is the InChIKey of [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid?
The InChIKey is RPTIULSAOACRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN2O4P/c1-8-6-15(7-14-8)10-4-3-9(5-11(10)19-2)12(13)20(16,17)18/h3-7,12H,1-2H3,(H2,16,17,18).
What are the key properties of [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid?
[fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid has a molecular weight of 300.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [fluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]phosphonic acid is sourced from PubChem (CID 67549531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).