1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

C27H26F3NO4 — CID 10051063

IUPAC1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(-c2ccoc2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C27H26F3NO4/c1-25(2,21-14-18(8-9-24(21)34-3)19-11-13-35-15-19)16-26(33,27(28,29)30)17-31-12-10-23(32)20-6-4-5-7-22(20)31/h4-15,33H,16-17H2,1-3H3
InChIKeyPKAQRBHWGLXKTQ-UHFFFAOYSA-N
MW485.50 g/mol
LogP5.93
Rot. Bonds7

About 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 10051063) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID10051063
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(-c2ccoc2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C27H26F3NO4/c1-25(2,21-14-18(8-9-24(21)34-3)19-11-13-35-15-19)16-26(33,27(28,29)30)17-31-12-10-23(32)20-6-4-5-7-22(20)31/h4-15,33H,16-17H2,1-3H3
InChIKeyPKAQRBHWGLXKTQ-UHFFFAOYSA-N
XLogP5.93
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 10051063) is 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is COc1ccc(-c2ccoc2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is PKAQRBHWGLXKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-25(2,21-14-18(8-9-24(21)34-3)19-11-13-35-15-19)16-26(33,27(28,29)30)17-31-12-10-23(32)20-6-4-5-7-22(20)31/h4-15,33H,16-17H2,1-3H3.
What are the key properties of 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 485.50 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(furan-3-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 10051063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).