10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C38H42F3O4S+ — CID 147124552

IUPAC10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESC/C=C(\OC/C(=C/C1CCC1)OCCCCCCC)c1ccc(OC)c(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C38H42F3O4S/c1-4-6-7-8-11-21-44-29(22-26-13-12-14-26)25-45-32(5-2)27-17-19-33(43-3)36(23-27)46-34-16-10-9-15-30(34)37(42)31-24-28(38(39,40)41)18-20-35(31)46/h5,9-10,15-20,22-24,26H,4,6-8,11-14,21,25H2,1-3H3/q+1/b29-22-,32-5-
InChIKeyBPAGMEBCYQZMCD-GCHYKBRMSA-N
MW651.81 g/mol
LogP11.17
Rot. Bonds14

About 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one

10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 147124552) has the molecular formula C38H42F3O4S+ and a molecular weight of 651.81 g/mol. Its IUPAC name is 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

Compound Name10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one
PubChem CID147124552
Molecular FormulaC38H42F3O4S+
Molecular Weight651.81 g/mol
Exact Mass651.28
IUPAC Name10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one
SMILESC/C=C(\OC/C(=C/C1CCC1)OCCCCCCC)c1ccc(OC)c(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C38H42F3O4S/c1-4-6-7-8-11-21-44-29(22-26-13-12-14-26)25-45-32(5-2)27-17-19-33(43-3)36(23-27)46-34-16-10-9-15-30(34)37(42)31-24-28(38(39,40)41)18-20-35(31)46/h5,9-10,15-20,22-24,26H,4,6-8,11-14,21,25H2,1-3H3/q+1/b29-22-,32-5-
InChIKeyBPAGMEBCYQZMCD-GCHYKBRMSA-N
XLogP11.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
4-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-1-[3-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 139563025
4-Methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoic acid
CID 148918664
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
CID 162541997
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
CID 162541998
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
CID 162542007
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
CID 162542025
4-methoxy-3-(9-oxo-1H-thioxanthen-10-ium-1-ylium-10-yl)benzoate;trifluoromethanesulfonate
CID 162542039
4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate
CID 162542714
4-Ethyl-2-(4-octoxyphenyl)thioxanthen-9-one
CID 89953446
2-(4-Methoxyphenyl)-7-propan-2-ylthioxanthen-9-one
CID 141484932

Frequently Asked Questions

What is the IUPAC name of 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The IUPAC name of 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 147124552) is 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one.
What is the SMILES notation for 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The canonical SMILES for 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one is C/C=C(\OC/C(=C/C1CCC1)OCCCCCCC)c1ccc(OC)c(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
The InChIKey is BPAGMEBCYQZMCD-GCHYKBRMSA-N. The full InChI is InChI=1S/C38H42F3O4S/c1-4-6-7-8-11-21-44-29(22-26-13-12-14-26)25-45-32(5-2)27-17-19-33(43-3)36(23-27)46-34-16-10-9-15-30(34)37(42)31-24-28(38(39,40)41)18-20-35(31)46/h5,9-10,15-20,22-24,26H,4,6-8,11-14,21,25H2,1-3H3/q+1/b29-22-,32-5-.
What are the key properties of 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one?
10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 651.81 g/mol, XLogP of 11.17, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[(Z)-1-[(Z)-3-cyclobutyl-2-heptoxyprop-2-enoxy]prop-1-enyl]-2-methoxyphenyl]-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 147124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).