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

C21H21F3O4 — CID 141447253

IUPACmethyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-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)C1c1cccc(C)c1
InChIInChI=1S/C21H21F3O4/c1-11-6-5-7-12(8-11)15-16-13(25)9-20(2,3)10-14(16)28-18(21(22,23)24)17(15)19(26)27-4/h5-8,15H,9-10H2,1-4H3
InChIKeyZOZPISSHXZNHLQ-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.74
Rot. Bonds2

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

methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 141447253) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID141447253
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Namemethyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-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)C1c1cccc(C)c1
InChIInChI=1S/C21H21F3O4/c1-11-6-5-7-12(8-11)15-16-13(25)9-20(2,3)10-14(16)28-18(21(22,23)24)17(15)19(26)27-4/h5-8,15H,9-10H2,1-4H3
InChIKeyZOZPISSHXZNHLQ-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
CID 3127859
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51400475
propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
methyl 2-amino-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 3535428
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
propan-2-yl (4S)-2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236239
N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126224937
3,3,6,6-tetramethyl-9-[4-[(3-methylphenyl)methoxy]phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 2297178

Frequently Asked Questions

What is the IUPAC name of methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (CID 141447253) is methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-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)C1c1cccc(C)c1.
What is the InChIKey of methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is ZOZPISSHXZNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-11-6-5-7-12(8-11)15-16-13(25)9-20(2,3)10-14(16)28-18(21(22,23)24)17(15)19(26)27-4/h5-8,15H,9-10H2,1-4H3.
What are the key properties of methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 7,7-dimethyl-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 394.39 g/mol, XLogP of 4.74, 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-4-(3-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 141447253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).