4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid

C21H22F3NO6 — CID 19434218

IUPAC4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(F)F)c1CC=C1CCC(C(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C21H22F3NO6/c1-10-14-9-31-19(28)15(14)16(25-20(29)21(22,23)24)13(17(10)30-2)8-5-11-3-6-12(7-4-11)18(26)27/h5,12H,3-4,6-9H2,1-2H3,(H,25,29)(H,26,27)/b11-5-
InChIKeyPXHYVRGMINBKST-WZUFQYTHSA-N
MW441.40 g/mol
LogP3.92
Rot. Bonds5

About 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid

4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid (PubChem CID 19434218) has the molecular formula C21H22F3NO6 and a molecular weight of 441.40 g/mol. Its IUPAC name is 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid
PubChem CID19434218
Molecular FormulaC21H22F3NO6
Molecular Weight441.40 g/mol
Exact Mass441.14
IUPAC Name4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(F)(F)F)c1CC=C1CCC(C(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C21H22F3NO6/c1-10-14-9-31-19(28)15(14)16(25-20(29)21(22,23)24)13(17(10)30-2)8-5-11-3-6-12(7-4-11)18(26)27/h5,12H,3-4,6-9H2,1-2H3,(H,25,29)(H,26,27)/b11-5-
InChIKeyPXHYVRGMINBKST-WZUFQYTHSA-N
XLogP3.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.92
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 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid (CID 19434218) is 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid is COc1c(C)c2c(c(NC(=O)C(F)(F)F)c1CC=C1CCC(C(=O)O)CC1)C(=O)OC2.
What is the InChIKey of 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid?
The InChIKey is PXHYVRGMINBKST-WZUFQYTHSA-N. The full InChI is InChI=1S/C21H22F3NO6/c1-10-14-9-31-19(28)15(14)16(25-20(29)21(22,23)24)13(17(10)30-2)8-5-11-3-6-12(7-4-11)18(26)27/h5,12H,3-4,6-9H2,1-2H3,(H,25,29)(H,26,27)/b11-5-.
What are the key properties of 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid?
4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trifluoroacetyl)amino]-1H-2-benzofuran-5-yl]ethylidene]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19434218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).