2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate

C29H22F11N3O4S — CID 101348550

IUPAC2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1
InChIInChI=1S/C29H22F11N3O4S/c1-17(44)46-13-11-43(12-14-47-18(2)45)21-6-3-19(4-7-21)5-8-22-9-10-23(48-22)24(20(15-41)16-42)25(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-10H,11-14H2,1-2H3/b8-5+
InChIKeyRLRAEIFWIJLHJZ-VMPITWQZSA-N
MW717.56 g/mol
LogP7.76
Rot. Bonds14

About 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate (PubChem CID 101348550) has the molecular formula C29H22F11N3O4S and a molecular weight of 717.56 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate
PubChem CID101348550
Molecular FormulaC29H22F11N3O4S
Molecular Weight717.56 g/mol
Exact Mass717.12
IUPAC Name2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1
InChIInChI=1S/C29H22F11N3O4S/c1-17(44)46-13-11-43(12-14-47-18(2)45)21-6-3-19(4-7-21)5-8-22-9-10-23(48-22)24(20(15-41)16-42)25(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-10H,11-14H2,1-2H3/b8-5+
InChIKeyRLRAEIFWIJLHJZ-VMPITWQZSA-N
XLogP7.76
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate (CID 101348550) is 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(/C=C/c2ccc(C(=C(C#N)C#N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s2)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate?
The InChIKey is RLRAEIFWIJLHJZ-VMPITWQZSA-N. The full InChI is InChI=1S/C29H22F11N3O4S/c1-17(44)46-13-11-43(12-14-47-18(2)45)21-6-3-19(4-7-21)5-8-22-9-10-23(48-22)24(20(15-41)16-42)25(30,31)26(32,33)27(34,35)28(36,37)29(38,39)40/h3-10H,11-14H2,1-2H3/b8-5+.
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate has a molecular weight of 717.56 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-[(E)-2-[5-(1,1-dicyano-3,3,4,4,5,5,6,6,7,7,7-undecafluorohept-1-en-2-yl)thiophen-2-yl]ethenyl]anilino]ethyl acetate is sourced from PubChem (CID 101348550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).