decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

C33H45F3N2O3S — CID 22235090

IUPACdecanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESCCCCCCCCCC(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H25F3N2OS.C10H20O2/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;1-2-3-4-5-6-7-8-9-10(11)12/h1-2,4-8,16,29H,3,9-15H2;2-9H2,1H3,(H,11,12)/b18-5-;
InChIKeyBPQCZYNYSXCAQP-CVIBNLPVSA-N
MW606.80 g/mol
LogP7.81
Rot. Bonds13

About decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol

decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (PubChem CID 22235090) has the molecular formula C33H45F3N2O3S and a molecular weight of 606.80 g/mol. Its IUPAC name is decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Namedecanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
PubChem CID22235090
Molecular FormulaC33H45F3N2O3S
Molecular Weight606.80 g/mol
Exact Mass606.31
IUPAC Namedecanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol
SMILESCCCCCCCCCC(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H25F3N2OS.C10H20O2/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;1-2-3-4-5-6-7-8-9-10(11)12/h1-2,4-8,16,29H,3,9-15H2;2-9H2,1H3,(H,11,12)/b18-5-;
InChIKeyBPQCZYNYSXCAQP-CVIBNLPVSA-N
XLogP7.81
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 57.81
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The IUPAC name of decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol (CID 22235090) is decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is CCCCCCCCCC(=O)O.OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
The InChIKey is BPQCZYNYSXCAQP-CVIBNLPVSA-N. The full InChI is InChI=1S/C23H25F3N2OS.C10H20O2/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;1-2-3-4-5-6-7-8-9-10(11)12/h1-2,4-8,16,29H,3,9-15H2;2-9H2,1H3,(H,11,12)/b18-5-;.
What are the key properties of decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol?
decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol has a molecular weight of 606.80 g/mol, XLogP of 7.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid;2-[4-[(3Z)-3-[2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 22235090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).