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

C20H18ClF3O4 — CID 141447265

IUPACmethyl 4-(3-chlorophenyl)-7,7-dimethyl-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(Cl)c1
InChIInChI=1S/C20H18ClF3O4/c1-19(2)8-12(25)15-13(9-19)28-17(20(22,23)24)16(18(26)27-3)14(15)10-5-4-6-11(21)7-10/h4-7,14H,8-9H2,1-3H3
InChIKeyBVDZMGIUHGHWAP-UHFFFAOYSA-N
MW414.81 g/mol
LogP5.09
Rot. Bonds2

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

methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 141447265) has the molecular formula C20H18ClF3O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID141447265
Molecular FormulaC20H18ClF3O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Namemethyl 4-(3-chlorophenyl)-7,7-dimethyl-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(Cl)c1
InChIInChI=1S/C20H18ClF3O4/c1-19(2)8-12(25)15-13(9-19)28-17(20(22,23)24)16(18(26)27-3)14(15)10-5-4-6-11(21)7-10/h4-7,14H,8-9H2,1-3H3
InChIKeyBVDZMGIUHGHWAP-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Methyl 5-acetyl-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-4H-pyran-3-carboxylate
CID 10091695
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 15342868
5-O-ethyl 3-O-methyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 19086102
Dimethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-2,6-dimethyl-4h-pyran-3,5-dicarboxylate
CID 44322348
diethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322675
dipropyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322698
dimethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322705
dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322706
methyl 5-acetyl-4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3-carboxylate
CID 44322730
dibutyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 44322746
2-(Trifluoromethyl)-4-phenyl-5-oxo-7,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carboxylic acid methyl ester
CID 132597884
9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 11234506

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (CID 141447265) is methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-7,7-dimethyl-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(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is BVDZMGIUHGHWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O4/c1-19(2)8-12(25)15-13(9-19)28-17(20(22,23)24)16(18(26)27-3)14(15)10-5-4-6-11(21)7-10/h4-7,14H,8-9H2,1-3H3.
What are the key properties of methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 414.81 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 141447265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).