2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid

C22H26FNO4 — CID 67735162

IUPAC2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid
SMILESCNc1c(CC=C2CCCCC2CC(=O)O)c(/C=C/F)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H26FNO4/c1-13-16(9-10-23)17(21(24-2)20-18(13)12-28-22(20)27)8-7-14-5-3-4-6-15(14)11-19(25)26/h7,9-10,15,24H,3-6,8,11-12H2,1-2H3,(H,25,26)/b10-9+,14-7?
InChIKeyKIUYSQNDVYFWLX-ZFOSTORSSA-N
MW387.45 g/mol
LogP4.78
Rot. Bonds6

About 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid

2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid (PubChem CID 67735162) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid
PubChem CID67735162
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid
SMILESCNc1c(CC=C2CCCCC2CC(=O)O)c(/C=C/F)c(C)c2c1C(=O)OC2
InChIInChI=1S/C22H26FNO4/c1-13-16(9-10-23)17(21(24-2)20-18(13)12-28-22(20)27)8-7-14-5-3-4-6-15(14)11-19(25)26/h7,9-10,15,24H,3-6,8,11-12H2,1-2H3,(H,25,26)/b10-9+,14-7?
InChIKeyKIUYSQNDVYFWLX-ZFOSTORSSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid (CID 67735162) is 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid is CNc1c(CC=C2CCCCC2CC(=O)O)c(/C=C/F)c(C)c2c1C(=O)OC2.
What is the InChIKey of 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid?
The InChIKey is KIUYSQNDVYFWLX-ZFOSTORSSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-13-16(9-10-23)17(21(24-2)20-18(13)12-28-22(20)27)8-7-14-5-3-4-6-15(14)11-19(25)26/h7,9-10,15,24H,3-6,8,11-12H2,1-2H3,(H,25,26)/b10-9+,14-7?.
What are the key properties of 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid?
2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid has a molecular weight of 387.45 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-[(E)-2-fluoroethenyl]-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]ethylidene]cyclohexyl]acetic acid is sourced from PubChem (CID 67735162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).