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

C27H30F3NO5 — CID 10051887

IUPAC1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(C2OCCCO2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C27H30F3NO5/c1-25(2,20-15-18(9-10-23(20)34-3)24-35-13-6-14-36-24)16-26(33,27(28,29)30)17-31-12-11-22(32)19-7-4-5-8-21(19)31/h4-5,7-12,15,24,33H,6,13-14,16-17H2,1-3H3
InChIKeyJXSROJZXJDKUED-UHFFFAOYSA-N
MW505.53 g/mol
LogP5.11
Rot. Bonds7

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

1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 10051887) has the molecular formula C27H30F3NO5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID10051887
Molecular FormulaC27H30F3NO5
Molecular Weight505.53 g/mol
Exact Mass505.21
IUPAC Name1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCOc1ccc(C2OCCCO2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C27H30F3NO5/c1-25(2,20-15-18(9-10-23(20)34-3)24-35-13-6-14-36-24)16-26(33,27(28,29)30)17-31-12-11-22(32)19-7-4-5-8-21(19)31/h4-5,7-12,15,24,33H,6,13-14,16-17H2,1-3H3
InChIKeyJXSROJZXJDKUED-UHFFFAOYSA-N
XLogP5.11
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 10051887) is 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is COc1ccc(C2OCCCO2)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is JXSROJZXJDKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO5/c1-25(2,20-15-18(9-10-23(20)34-3)24-35-13-6-14-36-24)16-26(33,27(28,29)30)17-31-12-11-22(32)19-7-4-5-8-21(19)31/h4-5,7-12,15,24,33H,6,13-14,16-17H2,1-3H3.
What are the key properties of 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 505.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1,3-dioxan-2-yl)-2-methoxyphenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 10051887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).