methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate

C21H16F15NO4 — CID 11006717

IUPACmethyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate
SMILESCOC(=O)/C=C(\NC(Cc1ccccc1)C(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F15NO4/c1-40-13(38)9-12(37-11(14(39)41-2)8-10-6-4-3-5-7-10)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h3-7,9,11,37H,8H2,1-2H3/b12-9-
InChIKeyQBCPQCVSFZJRCN-XFXZXTDPSA-N
MW631.33 g/mol
LogP5.79
Rot. Bonds12

About methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate

methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate (PubChem CID 11006717) has the molecular formula C21H16F15NO4 and a molecular weight of 631.33 g/mol. Its IUPAC name is methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate
PubChem CID11006717
Molecular FormulaC21H16F15NO4
Molecular Weight631.33 g/mol
Exact Mass631.08
IUPAC Namemethyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate
SMILESCOC(=O)/C=C(\NC(Cc1ccccc1)C(=O)OC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F15NO4/c1-40-13(38)9-12(37-11(14(39)41-2)8-10-6-4-3-5-7-10)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h3-7,9,11,37H,8H2,1-2H3/b12-9-
InChIKeyQBCPQCVSFZJRCN-XFXZXTDPSA-N
XLogP5.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.33
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate with MolForge

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Related Compounds

L-Phenylalanine, N-(trifluoroacetyl)-, methyl ester
CID 7015717
Potassium (R)-[(3-ethoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate
CID 23674861
methyl (2S)-3-(3,5-difluorophenyl)-2-[[(E)-hept-2-enoyl]amino]propanoate
CID 118934224
Sodium (R)-[(3-methoxy-1-methyl-3-oxoprop-1-enyl)amino]phenylacetate
CID 23684634
l-Phenylalanine, n-heptafluorobutyryl-, propyl ester
CID 562775
Phe, isobutyl ester, HFB
CID 13743581
l-Phenylalanine, n-pentafluoropropionyl-, propyl ester
CID 13783244
l-Phenylalanine, n-pentafluoropropionyl-, butyl ester
CID 85984512
l-Phenylalanine, n-heptafluorobutyryl-, butyl ester
CID 86238647
l-Phenylalanine, n-pentafluoropropionyl-, isohexyl ester
CID 91699662
l-Phenylalanine, n-pentafluoropropionyl-, isobutyl ester
CID 91719457
l-Phenylalanine, n-pentafluoropropionyl-, nonyl ester
CID 91719458

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate?
The IUPAC name of methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate (CID 11006717) is methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate.
What is the SMILES notation for methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate?
The canonical SMILES for methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate is COC(=O)/C=C(\NC(Cc1ccccc1)C(=O)OC)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 methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate?
The InChIKey is QBCPQCVSFZJRCN-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H16F15NO4/c1-40-13(38)9-12(37-11(14(39)41-2)8-10-6-4-3-5-7-10)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36/h3-7,9,11,37H,8H2,1-2H3/b12-9-.
What are the key properties of methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate?
methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate has a molecular weight of 631.33 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]dec-2-enoate is sourced from PubChem (CID 11006717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).