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

C20H22F3NO6 — CID 18658463

IUPAC(E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C20H22F3NO6/c1-10(6-8-14(25)26)5-7-12-16(24(3)19(28)20(21,22)23)15-13(9-30-18(15)27)11(2)17(12)29-4/h5H,6-9H2,1-4H3,(H,25,26)/b10-5+
InChIKeyVEAMATNOSBVDTK-BJMVGYQFSA-N
MW429.39 g/mol
LogP3.55
Rot. Bonds7

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

(E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 18658463) has the molecular formula C20H22F3NO6 and a molecular weight of 429.39 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID18658463
Molecular FormulaC20H22F3NO6
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name(E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCOc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C20H22F3NO6/c1-10(6-8-14(25)26)5-7-12-16(24(3)19(28)20(21,22)23)15-13(9-30-18(15)27)11(2)17(12)29-4/h5H,6-9H2,1-4H3,(H,25,26)/b10-5+
InChIKeyVEAMATNOSBVDTK-BJMVGYQFSA-N
XLogP3.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.55
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-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 18658463) is (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is COc1c(C)c2c(c(N(C)C(=O)C(F)(F)F)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is VEAMATNOSBVDTK-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H22F3NO6/c1-10(6-8-14(25)26)5-7-12-16(24(3)19(28)20(21,22)23)15-13(9-30-18(15)27)11(2)17(12)29-4/h5H,6-9H2,1-4H3,(H,25,26)/b10-5+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 429.39 g/mol, XLogP of 3.55, 7 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-4-[methyl-(2,2,2-trifluoroacetyl)amino]-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 18658463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).