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

C18H18F3NO6 — CID 19390665

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C/CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H18F3NO6/c1-9-11-8-28-16(25)13(11)14(22-17(26)18(19,20)21)10(15(9)27-2)6-4-3-5-7-12(23)24/h3-4H,5-8H2,1-2H3,(H,22,26)(H,23,24)/b4-3+
InChIKeyLQSPORXMLVVDGT-ONEGZZNKSA-N
MW401.34 g/mol
LogP3.14
Rot. Bonds7

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

(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid (PubChem CID 19390665) has the molecular formula C18H18F3NO6 and a molecular weight of 401.34 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid
PubChem CID19390665
Molecular FormulaC18H18F3NO6
Molecular Weight401.34 g/mol
Exact Mass401.11
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C/CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H18F3NO6/c1-9-11-8-28-16(25)13(11)14(22-17(26)18(19,20)21)10(15(9)27-2)6-4-3-5-7-12(23)24/h3-4H,5-8H2,1-2H3,(H,22,26)(H,23,24)/b4-3+
InChIKeyLQSPORXMLVVDGT-ONEGZZNKSA-N
XLogP3.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid (CID 19390665) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid is COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1C/C=C/CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid?
The InChIKey is LQSPORXMLVVDGT-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H18F3NO6/c1-9-11-8-28-16(25)13(11)14(22-17(26)18(19,20)21)10(15(9)27-2)6-4-3-5-7-12(23)24/h3-4H,5-8H2,1-2H3,(H,22,26)(H,23,24)/b4-3+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid has a molecular weight of 401.34 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 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-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]hex-4-enoic acid is sourced from PubChem (CID 19390665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).