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

C21H19Cl2F3O5 — CID 141447245

IUPACmethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3O5/c1-19(2)7-11(9-27)15-14(8-19)31-20(29,21(24,25)26)17(18(28)30-3)16(15)10-4-5-12(22)13(23)6-10/h4-6,16-17,29H,7-8H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyZCZGCQOOBQGVJW-HLIPFELVSA-N
MW479.28 g/mol
LogP4.98
Rot. Bonds2

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

methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (PubChem CID 141447245) has the molecular formula C21H19Cl2F3O5 and a molecular weight of 479.28 g/mol. Its IUPAC name is methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
PubChem CID141447245
Molecular FormulaC21H19Cl2F3O5
Molecular Weight479.28 g/mol
Exact Mass478.06
IUPAC Namemethyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=C=O)O[C@]1(O)C(F)(F)F
InChIInChI=1S/C21H19Cl2F3O5/c1-19(2)7-11(9-27)15-14(8-19)31-20(29,21(24,25)26)17(18(28)30-3)16(15)10-4-5-12(22)13(23)6-10/h4-6,16-17,29H,7-8H2,1-3H3/t16-,17-,20+/m1/s1
InChIKeyZCZGCQOOBQGVJW-HLIPFELVSA-N
XLogP4.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate (CID 141447245) is methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is COC(=O)[C@H]1[C@H](c2ccc(Cl)c(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-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
The InChIKey is ZCZGCQOOBQGVJW-HLIPFELVSA-N. The full InChI is InChI=1S/C21H19Cl2F3O5/c1-19(2)7-11(9-27)15-14(8-19)31-20(29,21(24,25)26)17(18(28)30-3)16(15)10-4-5-12(22)13(23)6-10/h4-6,16-17,29H,7-8H2,1-3H3/t16-,17-,20+/m1/s1.
What are the key properties of methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate?
methyl (2S,3S,4R)-4-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate has a molecular weight of 479.28 g/mol, XLogP of 4.98, 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-(3,4-dichlorophenyl)-2-hydroxy-7,7-dimethyl-5-(oxomethylidene)-2-(trifluoromethyl)-3,4,6,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 141447245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).