[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate

C20H28F3NO4 — CID 91737115

IUPAC[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(2)8-6-4-5-7-9-18(25)24-13-15-10-11-16(17(12-15)27-3)28-19(26)20(21,22)23/h10-12,14H,4-9,13H2,1-3H3,(H,24,25)
InChIKeyRXVYELDAQCJVFS-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.78
Rot. Bonds11

About [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91737115) has the molecular formula C20H28F3NO4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91737115
Molecular FormulaC20H28F3NO4
Molecular Weight403.44 g/mol
Exact Mass403.20
IUPAC Name[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO4/c1-14(2)8-6-4-5-7-9-18(25)24-13-15-10-11-16(17(12-15)27-3)28-19(26)20(21,22)23/h10-12,14H,4-9,13H2,1-3H3,(H,24,25)
InChIKeyRXVYELDAQCJVFS-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] acetate
CID 91715808
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenoxy]methyl hydrogen sulfite
CID 145358690
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2-(3-benzoylphenyl)propanoate
CID 141228837
ethanol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide;2-methylbutane;propan-2-ol
CID 174965538
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
N-[(3-methoxy-4-trimethylsilyloxyphenyl)methyl]nonanamide
CID 610544
N-[4-[(3,4-dimethoxyphenyl)methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51338440
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-acetyloxy-4-[(octanoylamino)methyl]phenyl] acetate
CID 163214286
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate (CID 91737115) is [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate is COc1cc(CNC(=O)CCCCCCC(C)C)ccc1OC(=O)C(F)(F)F.
What is the InChIKey of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is RXVYELDAQCJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO4/c1-14(2)8-6-4-5-7-9-18(25)24-13-15-10-11-16(17(12-15)27-3)28-19(26)20(21,22)23/h10-12,14H,4-9,13H2,1-3H3,(H,24,25).
What are the key properties of [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate?
[2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 403.44 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnonanoylamino)methyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91737115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).