1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

C24H23BrF3NO3 — CID 10369071

IUPAC1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C24H23BrF3NO3/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-29-9-7-20(30)17-5-3-4-6-19(17)29/h3-7,9,11-12,31H,8,10,13-14H2,1-2H3
InChIKeyGBKIXDVKEQDEIV-UHFFFAOYSA-N
MW510.35 g/mol
LogP5.36
Rot. Bonds5

About 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 10369071) has the molecular formula C24H23BrF3NO3 and a molecular weight of 510.35 g/mol. Its IUPAC name is 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID10369071
Molecular FormulaC24H23BrF3NO3
Molecular Weight510.35 g/mol
Exact Mass509.08
IUPAC Name1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C24H23BrF3NO3/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-29-9-7-20(30)17-5-3-4-6-19(17)29/h3-7,9,11-12,31H,8,10,13-14H2,1-2H3
InChIKeyGBKIXDVKEQDEIV-UHFFFAOYSA-N
XLogP5.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 10369071) is 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is GBKIXDVKEQDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3NO3/c1-22(2,18-12-16(25)11-15-8-10-32-21(15)18)13-23(31,24(26,27)28)14-29-9-7-20(30)17-5-3-4-6-19(17)29/h3-7,9,11-12,31H,8,10,13-14H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 510.35 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 10369071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).