CID 134899372

C19H23F6FeO4P- — CID 134899372

IUPAC—
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C14H18O4.C5H5.F6P.Fe/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11;1-2-4-5-3-1;1-7(2,3,4,5)6;/h6-9,12H,4-5H2,1-3H3;1-5H;;/q;;-1;
InChIKeyDRDXLKGKYXSBFV-UHFFFAOYSA-N
MW516.20 g/mol
LogP6.90
Rot. Bonds5

About CID 134899372

CID 134899372 (PubChem CID 134899372) has the molecular formula C19H23F6FeO4P- and a molecular weight of 516.20 g/mol.

Molecular Properties

Compound NameCID 134899372
PubChem CID134899372
Molecular FormulaC19H23F6FeO4P-
Molecular Weight516.20 g/mol
Exact Mass516.06
IUPAC Name—
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C14H18O4.C5H5.F6P.Fe/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11;1-2-4-5-3-1;1-7(2,3,4,5)6;/h6-9,12H,4-5H2,1-3H3;1-5H;;/q;;-1;
InChIKeyDRDXLKGKYXSBFV-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.20
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
diethyl (2R,3R)-2-bromo-3-(4-methylphenyl)butanedioate
CID 7046713
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854

Frequently Asked Questions

What is the IUPAC name of CID 134899372?
The IUPAC name of CID 134899372 (CID 134899372) is not available.
What is the SMILES notation for CID 134899372?
The canonical SMILES for CID 134899372 is CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1.F[P-](F)(F)(F)(F)F.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134899372?
The InChIKey is DRDXLKGKYXSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4.C5H5.F6P.Fe/c1-4-17-13(15)12(14(16)18-5-2)11-8-6-10(3)7-9-11;1-2-4-5-3-1;1-7(2,3,4,5)6;/h6-9,12H,4-5H2,1-3H3;1-5H;;/q;;-1;.
What are the key properties of CID 134899372?
CID 134899372 has a molecular weight of 516.20 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899372 is sourced from PubChem (CID 134899372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).