methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate

C26H37ClF3NO4 — CID 21163361

IUPACmethyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C26H37ClF3NO4/c1-35-23(32)15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-31(25(34)26(28,29)30)22-18-16-21(17-19-22)24(27)33/h16-19H,2-15,20H2,1H3
InChIKeyTYHPSGBBBAMSPZ-UHFFFAOYSA-N
MW520.03 g/mol
LogP7.60
Rot. Bonds18

About methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate

methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate (PubChem CID 21163361) has the molecular formula C26H37ClF3NO4 and a molecular weight of 520.03 g/mol. Its IUPAC name is methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate.

Molecular Properties

Compound Namemethyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate
PubChem CID21163361
Molecular FormulaC26H37ClF3NO4
Molecular Weight520.03 g/mol
Exact Mass519.24
IUPAC Namemethyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C26H37ClF3NO4/c1-35-23(32)15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-31(25(34)26(28,29)30)22-18-16-21(17-19-22)24(27)33/h16-19H,2-15,20H2,1H3
InChIKeyTYHPSGBBBAMSPZ-UHFFFAOYSA-N
XLogP7.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(N-acetylanilino)hexanoate
CID 14219907
benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane
CID 142074214
methyl 8-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)octanoate
CID 54477565
methyl 4-[N-methyl-4-(trifluoromethyl)anilino]butanoate
CID 62650602
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
dimethyl tricosanedioate
CID 12632762
methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
CID 10017544
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
4-(5-methoxy-5-oxopentyl)-3-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 69484770
methyl 7-chloroheptanoate
CID 529989

Frequently Asked Questions

What is the IUPAC name of methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate?
The IUPAC name of methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate (CID 21163361) is methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate.
What is the SMILES notation for methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate?
The canonical SMILES for methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate is COC(=O)CCCCCCCCCCCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate?
The InChIKey is TYHPSGBBBAMSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClF3NO4/c1-35-23(32)15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-31(25(34)26(28,29)30)22-18-16-21(17-19-22)24(27)33/h16-19H,2-15,20H2,1H3.
What are the key properties of methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate?
methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate has a molecular weight of 520.03 g/mol, XLogP of 7.60, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-(4-carbonochloridoyl-N-(2,2,2-trifluoroacetyl)anilino)hexadecanoate is sourced from PubChem (CID 21163361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).