2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate

C19H14F21NO4 — CID 22163282

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)NC(=O)OCCC(F)(F)C(F)(F)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
InChIInChI=1S/C19H14F21NO4/c1-3-8(42)45-6-7(2)41-9(43)44-5-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3,7H,1,4-6H2,2H3,(H,41,43)
InChIKeyFCDJWUFJLZYMPA-UHFFFAOYSA-N
MW719.28 g/mol
LogP7.50
Rot. Bonds15

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate (PubChem CID 22163282) has the molecular formula C19H14F21NO4 and a molecular weight of 719.28 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate
PubChem CID22163282
Molecular FormulaC19H14F21NO4
Molecular Weight719.28 g/mol
Exact Mass719.06
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate
SMILESC=CC(=O)OCC(C)NC(=O)OCCC(F)(F)C(F)(F)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
InChIInChI=1S/C19H14F21NO4/c1-3-8(42)45-6-7(2)41-9(43)44-5-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3,7H,1,4-6H2,2H3,(H,41,43)
InChIKeyFCDJWUFJLZYMPA-UHFFFAOYSA-N
XLogP7.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate with MolForge

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Related Compounds

CID 13668201
CID 13668201
CID 13668202
CID 13668202
CID 13668205
CID 13668205
CID 19784977
CID 19784977
CID 20075309
CID 20075309
CID 20075319
CID 20075319
CID 21299959
CID 21299959
CID 21299960
CID 21299960
CID 21299961
CID 21299961
CID 23324454
CID 23324454
CID 23324457
CID 23324457
CID 23324463
CID 23324463

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate (CID 22163282) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate is C=CC(=O)OCC(C)NC(=O)OCCC(F)(F)C(F)(F)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.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate?
The InChIKey is FCDJWUFJLZYMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F21NO4/c1-3-8(42)45-6-7(2)41-9(43)44-5-4-10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)40/h3,7H,1,4-6H2,2H3,(H,41,43).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate has a molecular weight of 719.28 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxycarbonylamino)propyl prop-2-enoate is sourced from PubChem (CID 22163282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).