4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one

C23H21F3O4 — CID 163710421

IUPAC4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3cc(C)cc(C(F)(F)F)c3)c(C)c2oc1=O
InChIInChI=1S/C23H21F3O4/c1-12-7-16(10-17(8-12)23(24,25)26)11-29-20-6-5-18-14(3)19(9-13(2)27)22(28)30-21(18)15(20)4/h5-8,10H,9,11H2,1-4H3
InChIKeyITKOFQROMAFYEO-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.45
Rot. Bonds5

About 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one

4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one (PubChem CID 163710421) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one.

Molecular Properties

Compound Name4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
PubChem CID163710421
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
SMILESCC(=O)Cc1c(C)c2ccc(OCc3cc(C)cc(C(F)(F)F)c3)c(C)c2oc1=O
InChIInChI=1S/C23H21F3O4/c1-12-7-16(10-17(8-12)23(24,25)26)11-29-20-6-5-18-14(3)19(9-13(2)27)22(28)30-21(18)15(20)4/h5-8,10H,9,11H2,1-4H3
InChIKeyITKOFQROMAFYEO-UHFFFAOYSA-N
XLogP5.45
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 163607907
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-3-(3-oxobutyl)chromen-2-one
CID 163478234
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
7-[(4-tert-butylphenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;7-[(3,4-dichlorophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one;3-[7-[(2,5-dimethylphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]propanoic acid
CID 163860951
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
methyl 2-[7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetate
CID 1332937

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one?
The IUPAC name of 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one (CID 163710421) is 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one.
What is the SMILES notation for 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one?
The canonical SMILES for 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one is CC(=O)Cc1c(C)c2ccc(OCc3cc(C)cc(C(F)(F)F)c3)c(C)c2oc1=O.
What is the InChIKey of 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one?
The InChIKey is ITKOFQROMAFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-12-7-16(10-17(8-12)23(24,25)26)11-29-20-6-5-18-14(3)19(9-13(2)27)22(28)30-21(18)15(20)4/h5-8,10H,9,11H2,1-4H3.
What are the key properties of 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one?
4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one has a molecular weight of 418.41 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one is sourced from PubChem (CID 163710421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).