(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C21H24F3NO6 — CID 18658459

IUPAC(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCN(C(=O)C(F)(F)F)c1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C21H24F3NO6/c1-5-25(20(29)21(22,23)24)17-13(8-6-11(2)7-9-15(26)27)18(30-4)12(3)14-10-31-19(28)16(14)17/h6H,5,7-10H2,1-4H3,(H,26,27)/b11-6+
InChIKeyYCYFSQIBXFYJHB-IZZDOVSWSA-N
MW443.42 g/mol
LogP3.94
Rot. Bonds8

About (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 18658459) has the molecular formula C21H24F3NO6 and a molecular weight of 443.42 g/mol. Its IUPAC name is (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID18658459
Molecular FormulaC21H24F3NO6
Molecular Weight443.42 g/mol
Exact Mass443.16
IUPAC Name(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCN(C(=O)C(F)(F)F)c1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C21H24F3NO6/c1-5-25(20(29)21(22,23)24)17-13(8-6-11(2)7-9-15(26)27)18(30-4)12(3)14-10-31-19(28)16(14)17/h6H,5,7-10H2,1-4H3,(H,26,27)/b11-6+
InChIKeyYCYFSQIBXFYJHB-IZZDOVSWSA-N
XLogP3.94
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 18658459) is (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CCN(C(=O)C(F)(F)F)c1c(C/C=C(\C)CCC(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is YCYFSQIBXFYJHB-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H24F3NO6/c1-5-25(20(29)21(22,23)24)17-13(8-6-11(2)7-9-15(26)27)18(30-4)12(3)14-10-31-19(28)16(14)17/h6H,5,7-10H2,1-4H3,(H,26,27)/b11-6+.
What are the key properties of (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 443.42 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[ethyl-(2,2,2-trifluoroacetyl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 18658459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).