[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate

C19H18F3NO3S — CID 145440529

IUPAC[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate
SMILESC=C/C=C(\N=C\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC=C2)c1
InChIInChI=1S/C19H18F3NO3S/c1-3-8-17(23-4-2)15-11-12-18(26-27(24,25)19(20,21)22)16(13-15)14-9-6-5-7-10-14/h3-4,6,8-13H,1,5,7H2,2H3/b17-8-,23-4+
InChIKeyMDPOUYWJCAZDET-WCMDHVGTSA-N
MW397.42 g/mol
LogP5.27
Rot. Bonds6

About [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate

[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate (PubChem CID 145440529) has the molecular formula C19H18F3NO3S and a molecular weight of 397.42 g/mol. Its IUPAC name is [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate
PubChem CID145440529
Molecular FormulaC19H18F3NO3S
Molecular Weight397.42 g/mol
Exact Mass397.10
IUPAC Name[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate
SMILESC=C/C=C(\N=C\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC=C2)c1
InChIInChI=1S/C19H18F3NO3S/c1-3-8-17(23-4-2)15-11-12-18(26-27(24,25)19(20,21)22)16(13-15)14-9-6-5-7-10-14/h3-4,6,8-13H,1,5,7H2,2H3/b17-8-,23-4+
InChIKeyMDPOUYWJCAZDET-WCMDHVGTSA-N
XLogP5.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate (CID 145440529) is [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate is C=C/C=C(\N=C\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCCC=C2)c1.
What is the InChIKey of [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MDPOUYWJCAZDET-WCMDHVGTSA-N. The full InChI is InChI=1S/C19H18F3NO3S/c1-3-8-17(23-4-2)15-11-12-18(26-27(24,25)19(20,21)22)16(13-15)14-9-6-5-7-10-14/h3-4,6,8-13H,1,5,7H2,2H3/b17-8-,23-4+.
What are the key properties of [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate?
[2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate has a molecular weight of 397.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexa-1,5-dien-1-yl-4-[(1Z)-1-(ethylideneamino)buta-1,3-dienyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 145440529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).