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

C22H26F3NO6 — CID 18658461

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N(C(=O)C(F)(F)F)C(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H26F3NO6/c1-11(2)26(21(30)22(23,24)25)18-14(8-6-12(3)7-9-16(27)28)19(31-5)13(4)15-10-32-20(29)17(15)18/h6,11H,7-10H2,1-5H3,(H,27,28)/b12-6+
InChIKeyBPSZSICZYJERNE-WUXMJOGZSA-N
MW457.45 g/mol
LogP4.33
Rot. Bonds8

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

(E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 18658461) has the molecular formula C22H26F3NO6 and a molecular weight of 457.45 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID18658461
Molecular FormulaC22H26F3NO6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N(C(=O)C(F)(F)F)C(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C22H26F3NO6/c1-11(2)26(21(30)22(23,24)25)18-14(8-6-12(3)7-9-16(27)28)19(31-5)13(4)15-10-32-20(29)17(15)18/h6,11H,7-10H2,1-5H3,(H,27,28)/b12-6+
InChIKeyBPSZSICZYJERNE-WUXMJOGZSA-N
XLogP4.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.33
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-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 18658461) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(N(C(=O)C(F)(F)F)C(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is BPSZSICZYJERNE-WUXMJOGZSA-N. The full InChI is InChI=1S/C22H26F3NO6/c1-11(2)26(21(30)22(23,24)25)18-14(8-6-12(3)7-9-16(27)28)19(31-5)13(4)15-10-32-20(29)17(15)18/h6,11H,7-10H2,1-5H3,(H,27,28)/b12-6+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 457.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 18658461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).