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

C24H23F4NO3 — CID 69062006

IUPAC3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
SMILESCc1cn(CC(O)(CC2(C)CCOc3ccc(F)cc32)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C24H23F4NO3/c1-15-12-29(19-6-4-3-5-17(19)21(15)30)14-23(31,24(26,27)28)13-22(2)9-10-32-20-8-7-16(25)11-18(20)22/h3-8,11-12,31H,9-10,13-14H2,1-2H3
InChIKeySMLOEQOLQMYFBA-UHFFFAOYSA-N
MW449.44 g/mol
LogP4.87
Rot. Bonds4

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

3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one (PubChem CID 69062006) has the molecular formula C24H23F4NO3 and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one.

Molecular Properties

Compound Name3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
PubChem CID69062006
Molecular FormulaC24H23F4NO3
Molecular Weight449.44 g/mol
Exact Mass449.16
IUPAC Name3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one
SMILESCc1cn(CC(O)(CC2(C)CCOc3ccc(F)cc32)C(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C24H23F4NO3/c1-15-12-29(19-6-4-3-5-17(19)21(15)30)14-23(31,24(26,27)28)13-22(2)9-10-32-20-8-7-16(25)11-18(20)22/h3-8,11-12,31H,9-10,13-14H2,1-2H3
InChIKeySMLOEQOLQMYFBA-UHFFFAOYSA-N
XLogP4.87
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-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 3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one (CID 69062006) is 3-methyl-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 3-methyl-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 3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one is Cc1cn(CC(O)(CC2(C)CCOc3ccc(F)cc32)C(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of 3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
The InChIKey is SMLOEQOLQMYFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3/c1-15-12-29(19-6-4-3-5-17(19)21(15)30)14-23(31,24(26,27)28)13-22(2)9-10-32-20-8-7-16(25)11-18(20)22/h3-8,11-12,31H,9-10,13-14H2,1-2H3.
What are the key properties of 3-methyl-1-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]quinolin-4-one?
3-methyl-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 449.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 69062006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).