methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

C20H21F3O5S — CID 177232721

IUPACmethyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESC=C(C)/C(=C\C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(=O)OC)cc2CCC1
InChIInChI=1S/C20H21F3O5S/c1-5-15(12(2)3)17-8-6-7-13-11-14(19(24)27-4)9-10-16(13)18(17)28-29(25,26)20(21,22)23/h5,9-11H,2,6-8H2,1,3-4H3/b15-5+
InChIKeyQUSDVGKRQIKAMG-PJQLUOCWSA-N
MW430.44 g/mol
LogP4.91
Rot. Bonds5

About methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate

methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (PubChem CID 177232721) has the molecular formula C20H21F3O5S and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
PubChem CID177232721
Molecular FormulaC20H21F3O5S
Molecular Weight430.44 g/mol
Exact Mass430.11
IUPAC Namemethyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
SMILESC=C(C)/C(=C\C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(=O)OC)cc2CCC1
InChIInChI=1S/C20H21F3O5S/c1-5-15(12(2)3)17-8-6-7-13-11-14(19(24)27-4)9-10-16(13)18(17)28-29(25,26)20(21,22)23/h5,9-11H,2,6-8H2,1,3-4H3/b15-5+
InChIKeyQUSDVGKRQIKAMG-PJQLUOCWSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 6-(2,4-difluorophenyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262347
methyl 6-(3,3-dimethylcyclohexyl)-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate
CID 163262972
methyl 5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-3-carboxylate
CID 88911410
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
[6-(2-cyanophenyl)-2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl] trifluoromethanesulfonate
CID 177232604
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856
methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670562

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The IUPAC name of methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate (CID 177232721) is methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate.
What is the SMILES notation for methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The canonical SMILES for methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is C=C(C)/C(=C\C)C1=C(OS(=O)(=O)C(F)(F)F)c2ccc(C(=O)OC)cc2CCC1.
What is the InChIKey of methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
The InChIKey is QUSDVGKRQIKAMG-PJQLUOCWSA-N. The full InChI is InChI=1S/C20H21F3O5S/c1-5-15(12(2)3)17-8-6-7-13-11-14(19(24)27-4)9-10-16(13)18(17)28-29(25,26)20(21,22)23/h5,9-11H,2,6-8H2,1,3-4H3/b15-5+.
What are the key properties of methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate?
methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3E)-2-methylpenta-1,3-dien-3-yl]-5-(trifluoromethylsulfonyloxy)-8,9-dihydro-7H-benzo[7]annulene-2-carboxylate is sourced from PubChem (CID 177232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).