methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate

C16H16ClF5O4 — CID 175556550

IUPACmethyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(Cl)c(F)c(F)c1OC
InChIInChI=1S/C16H16ClF5O4/c1-6-9(7-5-8(17)10(18)11(19)12(7)24-3)13(14(23)25-4)26-15(6,2)16(20,21)22/h5-6,9,13H,1-4H3/t6?,9?,13-,15?/m1/s1
InChIKeyGXOHDPCIVQQPQQ-INLKWXAESA-N
MW402.74 g/mol
LogP4.24
Rot. Bonds3

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

methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 175556550) has the molecular formula C16H16ClF5O4 and a molecular weight of 402.74 g/mol. Its IUPAC name is methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID175556550
Molecular FormulaC16H16ClF5O4
Molecular Weight402.74 g/mol
Exact Mass402.07
IUPAC Namemethyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(Cl)c(F)c(F)c1OC
InChIInChI=1S/C16H16ClF5O4/c1-6-9(7-5-8(17)10(18)11(19)12(7)24-3)13(14(23)25-4)26-15(6,2)16(20,21)22/h5-6,9,13H,1-4H3/t6?,9?,13-,15?/m1/s1
InChIKeyGXOHDPCIVQQPQQ-INLKWXAESA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 175556550) is methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is COC(=O)[C@@H]1OC(C)(C(F)(F)F)C(C)C1c1cc(Cl)c(F)c(F)c1OC.
What is the InChIKey of methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is GXOHDPCIVQQPQQ-INLKWXAESA-N. The full InChI is InChI=1S/C16H16ClF5O4/c1-6-9(7-5-8(17)10(18)11(19)12(7)24-3)13(14(23)25-4)26-15(6,2)16(20,21)22/h5-6,9,13H,1-4H3/t6?,9?,13-,15?/m1/s1.
What are the key properties of methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 402.74 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(5-chloro-3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175556550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).