dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate

C27H44FNO3 — CID 10647190

IUPACdodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
SMILESCCCCCCCCCCCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H44FNO3/c1-6-7-8-9-10-11-12-13-14-15-19-32-27(31)24(28)26(30)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,30)
InChIKeyVCRMNWLRBITYGF-UHFFFAOYSA-N
MW449.65 g/mol
LogP7.67
Rot. Bonds16

About dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate

dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate (PubChem CID 10647190) has the molecular formula C27H44FNO3 and a molecular weight of 449.65 g/mol. Its IUPAC name is dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Namedodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
PubChem CID10647190
Molecular FormulaC27H44FNO3
Molecular Weight449.65 g/mol
Exact Mass449.33
IUPAC Namedodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate
SMILESCCCCCCCCCCCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H44FNO3/c1-6-7-8-9-10-11-12-13-14-15-19-32-27(31)24(28)26(30)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,30)
InChIKeyVCRMNWLRBITYGF-UHFFFAOYSA-N
XLogP7.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Furancarboxamide, N-[2,6-bis(1-methylethyl)phe
CID 9930168
6-Hexyl-2-oxo-tetrahydro-pyran-3-carboxylic acid (2,6-diisopropyl-phenyl)-amide
CID 10045765
N-[2,6-bis(1-methylethyl)phenyl]-6-heptyltetrahydro-2-oxo-2H-pyran-3-carboxamide
CID 10363695
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid dodecyl ester
CID 10436278
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
Methyl 2-cyclopentyl-3-oxo-3-(2-toluidino)propanoate
CID 2924875
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid octyl ester
CID 10527599
2-Phenyl-N-(2,4,6-triisopropyl-phenyl)-malonamic acid dodecyl ester
CID 10530684
N-(2,6-Diisopropyl-phenyl)-2,2-dimethyl-malonamic acid 1-methyl-tridecyl ester
CID 10552999
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1-methyl-tridecyl ester
CID 10578265
N-(2,6-Diisopropyl-phenyl)-2-phenyl-malonamic acid 1,1-dimethyl-pentyl ester
CID 10599115

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The IUPAC name of dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate (CID 10647190) is dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate.
What is the SMILES notation for dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The canonical SMILES for dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate is CCCCCCCCCCCCOC(=O)C(F)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
The InChIKey is VCRMNWLRBITYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44FNO3/c1-6-7-8-9-10-11-12-13-14-15-19-32-27(31)24(28)26(30)29-25-22(20(2)3)17-16-18-23(25)21(4)5/h16-18,20-21,24H,6-15,19H2,1-5H3,(H,29,30).
What are the key properties of dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate?
dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate has a molecular weight of 449.65 g/mol, XLogP of 7.67, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-[2,6-di(propan-2-yl)anilino]-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 10647190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).