methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate

C20H19F3O4 — CID 132597884

IUPACmethyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C20H19F3O4/c1-19(2)9-12(24)15-13(10-19)27-17(20(21,22)23)16(18(25)26-3)14(15)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3
InChIKeyRFVJXNAAFGDHKG-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.43
Rot. Bonds2

About methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate

methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 132597884) has the molecular formula C20H19F3O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID132597884
Molecular FormulaC20H19F3O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Namemethyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C20H19F3O4/c1-19(2)9-12(24)15-13(10-19)27-17(20(21,22)23)16(18(25)26-3)14(15)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3
InChIKeyRFVJXNAAFGDHKG-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

3,3,6,6-Tetramethyl-9-phenyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 623585
dimethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 22001150
ethyl 2-amino-4-(3-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 2839625
ethyl 2-amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3120980
4-Hydroxy-3-(1-phenylpropyl)-5,6,7,8-tetrahydrochromen-2-one
CID 54691083
7-Hydroxy-6,6-bis(3-methylbut-2-enyl)-8-(2-methylpropanoyl)-4-phenylchromene-2,5-dione
CID 122187713
9-(4-Fluorophenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 632712
Ethyl 6-methyl-2-oxo-4-phenyl-3,4-dihydropyran-5-carboxylate
CID 102052598
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3118120
2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate
CID 3748852
diethyl 2,6-dimethyl-4-phenyl-4H-pyran-3,5-dicarboxylate
CID 10065211
3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1040690

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (CID 132597884) is methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.
What is the InChIKey of methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is RFVJXNAAFGDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O4/c1-19(2)9-12(24)15-13(10-19)27-17(20(21,22)23)16(18(25)26-3)14(15)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3.
What are the key properties of methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,7-dimethyl-5-oxo-4-phenyl-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 132597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).