1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one

C23H21F4NO3 — CID 10320765

IUPAC1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
SMILESCC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C23H21F4NO3/c1-21(9-11-31-20-7-6-15(24)12-17(20)21)13-22(30,23(25,26)27)14-28-10-8-19(29)16-4-2-3-5-18(16)28/h2-8,10,12,30H,9,11,13-14H2,1H3
InChIKeyVSDACEJDPTWCGH-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.56
Rot. Bonds4

About 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one

1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one (PubChem CID 10320765) has the molecular formula C23H21F4NO3 and a molecular weight of 435.42 g/mol. Its IUPAC name is 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one.

Molecular Properties

Compound Name1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
PubChem CID10320765
Molecular FormulaC23H21F4NO3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
SMILESCC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C23H21F4NO3/c1-21(9-11-31-20-7-6-15(24)12-17(20)21)13-22(30,23(25,26)27)14-28-10-8-19(29)16-4-2-3-5-18(16)28/h2-8,10,12,30H,9,11,13-14H2,1H3
InChIKeyVSDACEJDPTWCGH-UHFFFAOYSA-N
XLogP4.56
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one with MolForge

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Related Compounds

1-(4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl)quinazolin-4(1H)-one
CID 10026120
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-trifluoromethylpentyl]-1H-quinolin-4-one
CID 10252527
1-[2-hydroxy-4-(2-hydroxy-5-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1H-quinolin-4-one
CID 11690269
2-[(3,4-dihydro-2H-quinolin-1-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 16099234
1-[4-(2,3-dihydrobenzofuran-7-yl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-quinolin-4-one
CID 16099238
1-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-trifluoromethylpentyl]-1H-quinolin-4-one
CID 16099240
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydro-1H-quinolin-4-one
CID 16099247
1-[4-(4-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-quinolin-4-one
CID 16099252
1-[2-hydroxy-4-(2-hydroxyphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1H-quinolin-4-one
CID 16099236
1-[2-hydroxy-4-(5-methoxy-2-methylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1H-quinolin-4-one
CID 16099251
7-Fluoro-1-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
CID 9824564
1-[4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methylpentyl]quinolin-4-one
CID 9999159

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
The IUPAC name of 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one (CID 10320765) is 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one.
What is the SMILES notation for 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
The canonical SMILES for 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one is CC1(CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)CCOc2ccc(F)cc21.
What is the InChIKey of 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
The InChIKey is VSDACEJDPTWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3/c1-21(9-11-31-20-7-6-15(24)12-17(20)21)13-22(30,23(25,26)27)14-28-10-8-19(29)16-4-2-3-5-18(16)28/h2-8,10,12,30H,9,11,13-14H2,1H3.
What are the key properties of 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one has a molecular weight of 435.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one is sourced from PubChem (CID 10320765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).