2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate

C41H57F3N2O2S — CID 3020943

IUPAC2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C41H57F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-40(47)48-32-31-46-29-27-45(28-30-46)26-19-21-35-36-20-17-18-22-38(36)49-39-25-24-34(33-37(35)39)41(42,43)44/h9-10,17-18,20-22,24-25,33H,2-8,11-16,19,23,26-32H2,1H3
InChIKeyBUTJICYIIWGDPL-UHFFFAOYSA-N
MW698.98 g/mol
LogP11.19
Rot. Bonds21

About 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate

2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate (PubChem CID 3020943) has the molecular formula C41H57F3N2O2S and a molecular weight of 698.98 g/mol. Its IUPAC name is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate.

Molecular Properties

Compound Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate
PubChem CID3020943
Molecular FormulaC41H57F3N2O2S
Molecular Weight698.98 g/mol
Exact Mass698.41
IUPAC Name2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C41H57F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-40(47)48-32-31-46-29-27-45(28-30-46)26-19-21-35-36-20-17-18-22-38(36)49-39-25-24-34(33-37(35)39)41(42,43)44/h9-10,17-18,20-22,24-25,33H,2-8,11-16,19,23,26-32H2,1H3
InChIKeyBUTJICYIIWGDPL-UHFFFAOYSA-N
XLogP11.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.98
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate?
The IUPAC name of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate (CID 3020943) is 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate.
What is the SMILES notation for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate?
The canonical SMILES for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate?
The InChIKey is BUTJICYIIWGDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57F3N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-40(47)48-32-31-46-29-27-45(28-30-46)26-19-21-35-36-20-17-18-22-38(36)49-39-25-24-34(33-37(35)39)41(42,43)44/h9-10,17-18,20-22,24-25,33H,2-8,11-16,19,23,26-32H2,1H3.
What are the key properties of 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate?
2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate has a molecular weight of 698.98 g/mol, XLogP of 11.19, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethyl octadec-9-enoate is sourced from PubChem (CID 3020943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).