[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate

C28H23F4NO6 — CID 174394259

IUPAC[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H23F4NO6/c1-26(2,21-13-18(29)8-11-22(21)39-23(34)16-6-4-3-5-7-16)15-27(37,28(30,31)32)25(36)33-19-9-10-20-17(12-19)14-38-24(20)35/h3-13,37H,14-15H2,1-2H3,(H,33,36)
InChIKeyNWCQCCSWJMWMPU-UHFFFAOYSA-N
MW545.49 g/mol
LogP5.32
Rot. Bonds7

About [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate

[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate (PubChem CID 174394259) has the molecular formula C28H23F4NO6 and a molecular weight of 545.49 g/mol. Its IUPAC name is [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
PubChem CID174394259
Molecular FormulaC28H23F4NO6
Molecular Weight545.49 g/mol
Exact Mass545.15
IUPAC Name[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate
SMILESCC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C28H23F4NO6/c1-26(2,21-13-18(29)8-11-22(21)39-23(34)16-6-4-3-5-7-16)15-27(37,28(30,31)32)25(36)33-19-9-10-20-17(12-19)14-38-24(20)35/h3-13,37H,14-15H2,1-2H3,(H,33,36)
InChIKeyNWCQCCSWJMWMPU-UHFFFAOYSA-N
XLogP5.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)-2-(trifluoromethyl)pentanamide;5-[[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-3H-2-benzofuran-1-one
CID 161081544
2-cyclopentyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide;2-cyclopentyl-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 87275853
4-(5-fluoro-2-hydroxyphenyl)-2-[(5-fluoro-2-hydroxyphenyl)methyl]-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10128241
2-[(2-bromophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10128783
2-(1-cyclohexa-1,3-dien-1-ylethyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 142265041
N-(3,5-dimethoxyphenyl)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanamide
CID 11753938
2-[(3-chlorophenyl)methyl]-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 10217766
4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-3,4-dihydro-2,3-benzoxazin-6-yl)-2-(trifluoromethyl)pentanamide
CID 10205309
4-hydroxy-6-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]-6-phenylhept-2-ynoic acid
CID 15949908
3-[(3-chlorophenyl)methyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)hexanamide
CID 87313217
2-cyclopentyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-3,4-dimethyl-N-(1-oxo-3H-2-benzofuran-5-yl)pentanamide
CID 150255254
5-[[5-cyclohexyl-2-(5-fluoro-2-methoxyphenyl)-4-hydroxy-2,4-dimethylpentyl]amino]-3H-2-benzofuran-1-one
CID 69250939

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate?
The IUPAC name of [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate (CID 174394259) is [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate is CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate?
The InChIKey is NWCQCCSWJMWMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO6/c1-26(2,21-13-18(29)8-11-22(21)39-23(34)16-6-4-3-5-7-16)15-27(37,28(30,31)32)25(36)33-19-9-10-20-17(12-19)14-38-24(20)35/h3-13,37H,14-15H2,1-2H3,(H,33,36).
What are the key properties of [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate?
[4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate has a molecular weight of 545.49 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(1-oxo-3H-2-benzofuran-5-yl)carbamoyl]pentan-2-yl]phenyl] benzoate is sourced from PubChem (CID 174394259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).