(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate

C22H30F5NO5 — CID 142252265

IUPAC(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate
SMILESCOC(C)(C)CCOC(C)(C)C(=O)NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H30F5NO5/c1-21(2,31-5)10-12-32-22(3,4)20(30)28-11-8-6-7-9-13(29)33-19-17(26)15(24)14(23)16(25)18(19)27/h6-12H2,1-5H3,(H,28,30)
InChIKeyMVCAOOSWADUVEM-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.57
Rot. Bonds13

About (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate

(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate (PubChem CID 142252265) has the molecular formula C22H30F5NO5 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate
PubChem CID142252265
Molecular FormulaC22H30F5NO5
Molecular Weight483.47 g/mol
Exact Mass483.20
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate
SMILESCOC(C)(C)CCOC(C)(C)C(=O)NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H30F5NO5/c1-21(2,31-5)10-12-32-22(3,4)20(30)28-11-8-6-7-9-13(29)33-19-17(26)15(24)14(23)16(25)18(19)27/h6-12H2,1-5H3,(H,28,30)
InChIKeyMVCAOOSWADUVEM-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate with MolForge

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Related Compounds

bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]-3-tetradecanoyloxypropyl] tetradecanoate
CID 143880292
methyl 6-[(3-methoxy-3-methylbutanoyl)amino]hexanoate
CID 103021720
methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate
CID 170371359
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
benzyl 6-[[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentanoyl]amino]hexanoate
CID 169059134
ethane;S-(2,2,2-trifluoroethyl) 6-[(2-butoxy-2-methylpropanoyl)amino]hexanethioate
CID 142904614
2-(3-methoxy-3-methylbutoxy)-2-methyl-N-[2-[2-[2-[4-(2-methylidene-5-oxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]propanamide
CID 91567791
tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
CID 142997826

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate (CID 142252265) is (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate is COC(C)(C)CCOC(C)(C)C(=O)NCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate?
The InChIKey is MVCAOOSWADUVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F5NO5/c1-21(2,31-5)10-12-32-22(3,4)20(30)28-11-8-6-7-9-13(29)33-19-17(26)15(24)14(23)16(25)18(19)27/h6-12H2,1-5H3,(H,28,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate?
(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate has a molecular weight of 483.47 g/mol, XLogP of 4.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate is sourced from PubChem (CID 142252265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).