5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid

C19H19FO6 — CID 54195446

IUPAC5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
SMILESC=C(F)c1c(C)c2c(c(C(=O)O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H19FO6/c1-9(5-7-14(21)22)4-6-12-15(11(3)20)10(2)13-8-26-19(25)17(13)16(12)18(23)24/h4H,3,5-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPLMDYSPOUHUQIT-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.66
Rot. Bonds7

About 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid

5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid (PubChem CID 54195446) has the molecular formula C19H19FO6 and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
PubChem CID54195446
Molecular FormulaC19H19FO6
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
SMILESC=C(F)c1c(C)c2c(c(C(=O)O)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C19H19FO6/c1-9(5-7-14(21)22)4-6-12-15(11(3)20)10(2)13-8-26-19(25)17(13)16(12)18(23)24/h4H,3,5-8H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyPLMDYSPOUHUQIT-UHFFFAOYSA-N
XLogP3.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
(E)-6-(4-amino-6,7-dimethyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 70192012
methyl 6-[6-(1-fluoroethenyl)-4-isocyanato-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 57049228
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
6-[6-ethenyl-7-methyl-3-oxo-4-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54175753
4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(1,2,2-trifluoroethenyl)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54246739
(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67046523
(E)-6-[6-cyclopropyl-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67735112
(E)-6-(4-amino-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67735155
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(1-phenylmethoxyethenoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 89424085

Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The IUPAC name of 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid (CID 54195446) is 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid is C=C(F)c1c(C)c2c(c(C(=O)O)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The InChIKey is PLMDYSPOUHUQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO6/c1-9(5-7-14(21)22)4-6-12-15(11(3)20)10(2)13-8-26-19(25)17(13)16(12)18(23)24/h4H,3,5-8H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-3-methylpent-2-enyl)-6-(1-fluoroethenyl)-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid is sourced from PubChem (CID 54195446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).