ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate

C27H34F3NO6 — CID 19434227

IUPACethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate
SMILESCCCCCCC1=C(Cc2c(NC(=O)C(F)(F)F)c3c(c(C)c2OC)COC3=O)CC(C(=O)OCC)C1
InChIInChI=1S/C27H34F3NO6/c1-5-7-8-9-10-16-11-18(24(32)36-6-2)12-17(16)13-19-22(31-26(34)27(28,29)30)21-20(14-37-25(21)33)15(3)23(19)35-4/h18H,5-14H2,1-4H3,(H,31,34)
InChIKeySEDUMCLUMINCSD-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.96
Rot. Bonds11

About ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate

ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate (PubChem CID 19434227) has the molecular formula C27H34F3NO6 and a molecular weight of 525.56 g/mol. Its IUPAC name is ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate
PubChem CID19434227
Molecular FormulaC27H34F3NO6
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Nameethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate
SMILESCCCCCCC1=C(Cc2c(NC(=O)C(F)(F)F)c3c(c(C)c2OC)COC3=O)CC(C(=O)OCC)C1
InChIInChI=1S/C27H34F3NO6/c1-5-7-8-9-10-16-11-18(24(32)36-6-2)12-17(16)13-19-22(31-26(34)27(28,29)30)21-20(14-37-25(21)33)15(3)23(19)35-4/h18H,5-14H2,1-4H3,(H,31,34)
InChIKeySEDUMCLUMINCSD-UHFFFAOYSA-N
XLogP5.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate (CID 19434227) is ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate is CCCCCCC1=C(Cc2c(NC(=O)C(F)(F)F)c3c(c(C)c2OC)COC3=O)CC(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is SEDUMCLUMINCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO6/c1-5-7-8-9-10-16-11-18(24(32)36-6-2)12-17(16)13-19-22(31-26(34)27(28,29)30)21-20(14-37-25(21)33)15(3)23(19)35-4/h18H,5-14H2,1-4H3,(H,31,34).
What are the key properties of ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate?
ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-4-[[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]methyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 19434227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).