4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate

C22H16F17NO4 — CID 44557436

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
SMILESCC(=O)C(NC(=O)c1ccccc1)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F17NO4/c1-10(41)12(40-13(42)11-6-3-2-4-7-11)14(43)44-9-5-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-4,6-7,12H,5,8-9H2,1H3,(H,40,42)
InChIKeyUBPMBUWTGIGKOK-UHFFFAOYSA-N
MW681.34 g/mol
LogP6.71
Rot. Bonds14

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate (PubChem CID 44557436) has the molecular formula C22H16F17NO4 and a molecular weight of 681.34 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
PubChem CID44557436
Molecular FormulaC22H16F17NO4
Molecular Weight681.34 g/mol
Exact Mass681.08
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
SMILESCC(=O)C(NC(=O)c1ccccc1)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H16F17NO4/c1-10(41)12(40-13(42)11-6-3-2-4-7-11)14(43)44-9-5-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-4,6-7,12H,5,8-9H2,1H3,(H,40,42)
InChIKeyUBPMBUWTGIGKOK-UHFFFAOYSA-N
XLogP6.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.34
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
CID 21278208
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
(4-benzamido-5,5,5-trifluoropentyl) acetate;methane
CID 157327798
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl (2R)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 11342838
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
butyl (2S)-2-benzamidopropanoate
CID 14654754
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
butyl 2-benzamidopropanoate
CID 14654753
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl (NE)-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxycarbonylimino)carbamate
CID 11983698
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate (CID 44557436) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate is CC(=O)C(NC(=O)c1ccccc1)C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate?
The InChIKey is UBPMBUWTGIGKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F17NO4/c1-10(41)12(40-13(42)11-6-3-2-4-7-11)14(43)44-9-5-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-4,6-7,12H,5,8-9H2,1H3,(H,40,42).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate has a molecular weight of 681.34 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate is sourced from PubChem (CID 44557436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).