methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

C21H20ClF3O5 — CID 141447246

IUPACmethyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H20ClF3O5/c1-19(2)8-12(10-26)15-14(9-19)30-20(28,21(23,24)25)17(18(27)29-3)16(15)11-5-4-6-13(22)7-11/h4-7,16-17,28H,8-9H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyMCRAXQYJBOWMQA-HLIPFELVSA-N
MW444.83 g/mol
LogP4.33
Rot. Bonds2

About methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate

methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 141447246) has the molecular formula C21H20ClF3O5 and a molecular weight of 444.83 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID141447246
Molecular FormulaC21H20ClF3O5
Molecular Weight444.83 g/mol
Exact Mass444.10
IUPAC Namemethyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H20ClF3O5/c1-19(2)8-12(10-26)15-14(9-19)30-20(28,21(23,24)25)17(18(27)29-3)16(15)11-5-4-6-13(22)7-11/h4-7,16-17,28H,8-9H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyMCRAXQYJBOWMQA-HLIPFELVSA-N
XLogP4.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.83
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of 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) is methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2cccc(Cl)c2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F.
What is the InChIKey of methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is MCRAXQYJBOWMQA-HLIPFELVSA-N. The full InChI is InChI=1S/C21H20ClF3O5/c1-19(2)8-12(10-26)15-14(9-19)30-20(28,21(23,24)25)17(18(27)29-3)16(15)11-5-4-6-13(22)7-11/h4-7,16-17,28H,8-9H2,1-3H3/t16-,17-,20+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 444.83 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-4-(3-chlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 141447246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).