4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid

C20H18ClF3O4 — CID 174783032

IUPAC4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(C(F)(F)F)=C(C(=O)O)C2(C)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClF3O4/c1-18(2)8-12(25)14-13(9-18)28-16(20(22,23)24)15(17(26)27)19(14,3)10-5-4-6-11(21)7-10/h4-7H,8-9H2,1-3H3,(H,26,27)
InChIKeyNKGYNUCEFWWAJB-UHFFFAOYSA-N
MW414.81 g/mol
LogP5.17
Rot. Bonds2

About 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid

4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid (PubChem CID 174783032) has the molecular formula C20H18ClF3O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid
PubChem CID174783032
Molecular FormulaC20H18ClF3O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Name4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid
SMILESCC1(C)CC(=O)C2=C(C1)OC(C(F)(F)F)=C(C(=O)O)C2(C)c1cccc(Cl)c1
InChIInChI=1S/C20H18ClF3O4/c1-18(2)8-12(25)14-13(9-18)28-16(20(22,23)24)15(17(26)27)19(14,3)10-5-4-6-11(21)7-10/h4-7H,8-9H2,1-3H3,(H,26,27)
InChIKeyNKGYNUCEFWWAJB-UHFFFAOYSA-N
XLogP5.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-chlorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 11234506
4-(4-Chlorophenyl)-4,6,7,8-tetrahydro-7,7-dimethyl-2H-1-benzopyran-2,5(3H)-dione
CID 3804778
2,2'-((3-Chlorophenyl)methylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
CID 4168146
[2-(4-Chloro-2-methylphenyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 2,2,2-trifluoroacetate
CID 20234209
methyl (2S,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 132597869
2-(Trifluoromethyl)-4-(4-chlorophenyl)-5-oxo-7,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzopyran-3-carboxylic acid methyl ester
CID 132597879
5-acetyl-4-(4-chlorophenyl)-2-fluoro-6-methyl-4H-pyran-3-carboxylic acid
CID 141394195
methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447244
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447246
methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447252
methyl 4-(3,4-dichlorophenyl)-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 141447254
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-oxo-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
CID 141447255

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid (CID 174783032) is 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid is CC1(C)CC(=O)C2=C(C1)OC(C(F)(F)F)=C(C(=O)O)C2(C)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid?
The InChIKey is NKGYNUCEFWWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O4/c1-18(2)8-12(25)14-13(9-18)28-16(20(22,23)24)15(17(26)27)19(14,3)10-5-4-6-11(21)7-10/h4-7H,8-9H2,1-3H3,(H,26,27).
What are the key properties of 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid?
4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid has a molecular weight of 414.81 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-4,7,7-trimethyl-5-oxo-2-(trifluoromethyl)-6,8-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 174783032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).