methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

C15H14F5IO4 — CID 175542270

IUPACmethyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(I)c(F)c(F)c1O
InChIInChI=1S/C15H14F5IO4/c1-5-8(6-4-7(21)9(16)10(17)11(6)22)12(13(23)24-3)25-14(5,2)15(18,19)20/h4-5,8,12,22H,1-3H3/t5?,8?,12-,14?/m1/s1
InChIKeyNHVNRUYNFQUUMH-VZKPCUSOSA-N
MW480.17 g/mol
LogP3.89
Rot. Bonds2

About methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 175542270) has the molecular formula C15H14F5IO4 and a molecular weight of 480.17 g/mol. Its IUPAC name is methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID175542270
Molecular FormulaC15H14F5IO4
Molecular Weight480.17 g/mol
Exact Mass479.99
IUPAC Namemethyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(I)c(F)c(F)c1O
InChIInChI=1S/C15H14F5IO4/c1-5-8(6-4-7(21)9(16)10(17)11(6)22)12(13(23)24-3)25-14(5,2)15(18,19)20/h4-5,8,12,22H,1-3H3/t5?,8?,12-,14?/m1/s1
InChIKeyNHVNRUYNFQUUMH-VZKPCUSOSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.17
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 175542270) is methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is COC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(I)c(F)c(F)c1O.
What is the InChIKey of methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is NHVNRUYNFQUUMH-VZKPCUSOSA-N. The full InChI is InChI=1S/C15H14F5IO4/c1-5-8(6-4-7(21)9(16)10(17)11(6)22)12(13(23)24-3)25-14(5,2)15(18,19)20/h4-5,8,12,22H,1-3H3/t5?,8?,12-,14?/m1/s1.
What are the key properties of methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 480.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3,4-difluoro-2-hydroxy-5-iodophenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175542270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).