ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate

C20H14F17NO3 — CID 12654232

IUPACethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(OC)cc1)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/C20H14F17NO3/c1-3-41-12(39)8-11(38-9-4-6-10(40-2)7-5-9)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h4-8,38H,3H2,1-2H3/b11-8+
InChIKeyRWGHJGZHINRVOY-DHZHZOJOSA-N
MW639.30 g/mol
LogP7.56
Rot. Bonds12

About ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate

ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate (PubChem CID 12654232) has the molecular formula C20H14F17NO3 and a molecular weight of 639.30 g/mol. Its IUPAC name is ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
PubChem CID12654232
Molecular FormulaC20H14F17NO3
Molecular Weight639.30 g/mol
Exact Mass639.07
IUPAC Nameethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate
SMILESCCOC(=O)/C=C(/Nc1ccc(OC)cc1)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/C20H14F17NO3/c1-3-41-12(39)8-11(38-9-4-6-10(40-2)7-5-9)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h4-8,38H,3H2,1-2H3/b11-8+
InChIKeyRWGHJGZHINRVOY-DHZHZOJOSA-N
XLogP7.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.30
LogP ≤ 57.56
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 ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate with MolForge

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Related Compounds

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ethyl (Z)-3-(4-methoxyanilino)but-2-enoate
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ethyl (E)-3-amino-3-(4-methoxyanilino)prop-2-enoate
CID 737874
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-3-(4-methoxyphenyl)iminononanoate
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ethyl (Z)-3-(4-methoxyanilino)-4-oxo-4-phenylbut-2-enoate
CID 118156749
ethyl (Z)-3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hexadecafluoro-2-(4-methoxyphenyl)dec-2-enoate
CID 132502674
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-methoxyphenyl)methylideneamino]heptanamide
CID 4283844
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
2-amino-3,3,3-trifluoro-N-(4-methoxyphenyl)-2-methylpropanamide
CID 79788488
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate?
The IUPAC name of ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate (CID 12654232) is ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate?
The canonical SMILES for ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate is CCOC(=O)/C=C(/Nc1ccc(OC)cc1)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 ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate?
The InChIKey is RWGHJGZHINRVOY-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H14F17NO3/c1-3-41-12(39)8-11(38-9-4-6-10(40-2)7-5-9)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h4-8,38H,3H2,1-2H3/b11-8+.
What are the key properties of ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate?
ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate has a molecular weight of 639.30 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-(4-methoxyanilino)undec-2-enoate is sourced from PubChem (CID 12654232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).