[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate

C21H18F5NO3 — CID 165415849

IUPAC[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C(CCC(=O)N(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)CCc1ccccc1
InChIInChI=1S/C21H18F5NO3/c1-12(8-10-13-6-4-3-5-7-13)9-11-14(28)27(2)30-21(29)15-16(22)18(24)20(26)19(25)17(15)23/h3-7H,1,8-11H2,2H3
InChIKeyMFTNQLWHJDMCHA-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.88
Rot. Bonds7

About [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate

[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 165415849) has the molecular formula C21H18F5NO3 and a molecular weight of 427.37 g/mol. Its IUPAC name is [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate
PubChem CID165415849
Molecular FormulaC21H18F5NO3
Molecular Weight427.37 g/mol
Exact Mass427.12
IUPAC Name[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate
SMILESC=C(CCC(=O)N(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)CCc1ccccc1
InChIInChI=1S/C21H18F5NO3/c1-12(8-10-13-6-4-3-5-7-13)9-11-14(28)27(2)30-21(29)15-16(22)18(24)20(26)19(25)17(15)23/h3-7H,1,8-11H2,2H3
InChIKeyMFTNQLWHJDMCHA-UHFFFAOYSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylidene-6-phenylhexan-3-one
CID 13485260
N-[(4-fluorophenyl)-phenylmethyl]-N-methyl-3-phenylpropanamide
CID 42935777
(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
CID 18392513
2-amino-N-methoxy-N-methyl-3-methylidene-5-phenylpentanamide
CID 20800925
4-phenylbutan-2-one;prop-1-ene
CID 166128425
N-chloro-N-methoxy-3-phenylpropanamide
CID 10443211
N-(2-bromopropyl)-N-methyl-3-phenylpropanamide
CID 80666025
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
2-[methyl(3-phenylpropanoyl)amino]propanoic acid
CID 62626349
1-phenyl-5-(trifluoromethyl)hex-5-en-3-one
CID 162540058
2,4,5,6-tetrafluoro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-dicarboxamide
CID 1109048

Frequently Asked Questions

What is the IUPAC name of [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate (CID 165415849) is [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate is C=C(CCC(=O)N(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)CCc1ccccc1.
What is the InChIKey of [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MFTNQLWHJDMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5NO3/c1-12(8-10-13-6-4-3-5-7-13)9-11-14(28)27(2)30-21(29)15-16(22)18(24)20(26)19(25)17(15)23/h3-7H,1,8-11H2,2H3.
What are the key properties of [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate?
[methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 427.37 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(4-methylidene-6-phenylhexanoyl)amino] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 165415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).