propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate

C21H16F17NO3 — CID 102328777

IUPACpropan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate
SMILESCOc1ccc(/N=C(\CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H16F17NO3/c1-9(2)42-13(40)8-12(39-10-4-6-11(41-3)7-5-10)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h4-7,9H,8H2,1-3H3/b39-12+
InChIKeyHQCMJYATHNIRQS-AQUGMHQTSA-N
MW653.33 g/mol
LogP8.12
Rot. Bonds12

About propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate

propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate (PubChem CID 102328777) has the molecular formula C21H16F17NO3 and a molecular weight of 653.33 g/mol. Its IUPAC name is propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate.

Molecular Properties

Compound Namepropan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate
PubChem CID102328777
Molecular FormulaC21H16F17NO3
Molecular Weight653.33 g/mol
Exact Mass653.09
IUPAC Namepropan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate
SMILESCOc1ccc(/N=C(\CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H16F17NO3/c1-9(2)42-13(40)8-12(39-10-4-6-11(41-3)7-5-10)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h4-7,9H,8H2,1-3H3/b39-12+
InChIKeyHQCMJYATHNIRQS-AQUGMHQTSA-N
XLogP8.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.33
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate?
The IUPAC name of propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate (CID 102328777) is propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate.
What is the SMILES notation for propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate?
The canonical SMILES for propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate is COc1ccc(/N=C(\CC(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate?
The InChIKey is HQCMJYATHNIRQS-AQUGMHQTSA-N. The full InChI is InChI=1S/C21H16F17NO3/c1-9(2)42-13(40)8-12(39-10-4-6-11(41-3)7-5-10)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h4-7,9H,8H2,1-3H3/b39-12+.
What are the key properties of propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate?
propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate has a molecular weight of 653.33 g/mol, XLogP of 8.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyphenyl)iminoundecanoate is sourced from PubChem (CID 102328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).