2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid

C21H23F3O7S — CID 19425743

IUPAC2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid
SMILESCCc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1C/C=C1\CCCC1CC(=O)O)C(=O)OC2
InChIInChI=1S/C21H23F3O7S/c1-3-14-11(2)16-10-30-20(27)18(16)19(31-32(28,29)21(22,23)24)15(14)8-7-12-5-4-6-13(12)9-17(25)26/h7,13H,3-6,8-10H2,1-2H3,(H,25,26)/b12-7+
InChIKeyMTKLORBHVRVJIY-KPKJPENVSA-N
MW476.47 g/mol
LogP4.20
Rot. Bonds7

About 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid

2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid (PubChem CID 19425743) has the molecular formula C21H23F3O7S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid
PubChem CID19425743
Molecular FormulaC21H23F3O7S
Molecular Weight476.47 g/mol
Exact Mass476.11
IUPAC Name2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid
SMILESCCc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1C/C=C1\CCCC1CC(=O)O)C(=O)OC2
InChIInChI=1S/C21H23F3O7S/c1-3-14-11(2)16-10-30-20(27)18(16)19(31-32(28,29)21(22,23)24)15(14)8-7-12-5-4-6-13(12)9-17(25)26/h7,13H,3-6,8-10H2,1-2H3,(H,25,26)/b12-7+
InChIKeyMTKLORBHVRVJIY-KPKJPENVSA-N
XLogP4.20
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid?
The IUPAC name of 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid (CID 19425743) is 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid is CCc1c(C)c2c(c(OS(=O)(=O)C(F)(F)F)c1C/C=C1\CCCC1CC(=O)O)C(=O)OC2.
What is the InChIKey of 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid?
The InChIKey is MTKLORBHVRVJIY-KPKJPENVSA-N. The full InChI is InChI=1S/C21H23F3O7S/c1-3-14-11(2)16-10-30-20(27)18(16)19(31-32(28,29)21(22,23)24)15(14)8-7-12-5-4-6-13(12)9-17(25)26/h7,13H,3-6,8-10H2,1-2H3,(H,25,26)/b12-7+.
What are the key properties of 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid?
2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid has a molecular weight of 476.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-[6-ethyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]ethylidene]cyclopentyl]acetic acid is sourced from PubChem (CID 19425743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).