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

C21H18ClF3O4 — CID 141447252

IUPACmethyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=C=O)CC(C)(C)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3O4/c1-20(2)8-12(10-26)15-14(9-20)29-18(21(23,24)25)17(19(27)28-3)16(15)11-4-6-13(22)7-5-11/h4-7,16H,8-9H2,1-3H3
InChIKeyWZXIXCLJCZHRIP-UHFFFAOYSA-N
MW426.82 g/mol
LogP5.28
Rot. Bonds2

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

methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 141447252) has the molecular formula C21H18ClF3O4 and a molecular weight of 426.82 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID141447252
Molecular FormulaC21H18ClF3O4
Molecular Weight426.82 g/mol
Exact Mass426.08
IUPAC Namemethyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)OC2=C(C(=C=O)CC(C)(C)C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3O4/c1-20(2)8-12(10-26)15-14(9-20)29-18(21(23,24)25)17(19(27)28-3)16(15)11-4-6-13(22)7-5-11/h4-7,16H,8-9H2,1-3H3
InChIKeyWZXIXCLJCZHRIP-UHFFFAOYSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate (CID 141447252) is methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is COC(=O)C1=C(C(F)(F)F)OC2=C(C(=C=O)CC(C)(C)C2)C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is WZXIXCLJCZHRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3O4/c1-20(2)8-12(10-26)15-14(9-20)29-18(21(23,24)25)17(19(27)28-3)16(15)11-4-6-13(22)7-5-11/h4-7,16H,8-9H2,1-3H3.
What are the key properties of methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate?
methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 141447252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).