methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate

C28H23F6NO4 — CID 59458640

IUPACmethyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate
SMILES[C-]#[N+][C@](Cc1ccc(C(=O)OC)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(OC(C)C)c1
InChIInChI=1S/C28H23F6NO4/c1-16(2)38-24-13-19(9-10-23(24)30)27(35-3,15-17-5-7-18(8-6-17)25(36)37-4)20-11-21(29)14-22(12-20)39-28(33,34)26(31)32/h5-14,16,26H,15H2,1-2,4H3/t27-/m0/s1
InChIKeyFHMPHRQQOKNRNW-MHZLTWQESA-N
MW551.48 g/mol
LogP7.18
Rot. Bonds10

About methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate

methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate (PubChem CID 59458640) has the molecular formula C28H23F6NO4 and a molecular weight of 551.48 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate
PubChem CID59458640
Molecular FormulaC28H23F6NO4
Molecular Weight551.48 g/mol
Exact Mass551.15
IUPAC Namemethyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate
SMILES[C-]#[N+][C@](Cc1ccc(C(=O)OC)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(OC(C)C)c1
InChIInChI=1S/C28H23F6NO4/c1-16(2)38-24-13-19(9-10-23(24)30)27(35-3,15-17-5-7-18(8-6-17)25(36)37-4)20-11-21(29)14-22(12-20)39-28(33,34)26(31)32/h5-14,16,26H,15H2,1-2,4H3/t27-/m0/s1
InChIKeyFHMPHRQQOKNRNW-MHZLTWQESA-N
XLogP7.18
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate?
The IUPAC name of methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate (CID 59458640) is methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate?
The canonical SMILES for methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate is [C-]#[N+][C@](Cc1ccc(C(=O)OC)cc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(OC(C)C)c1.
What is the InChIKey of methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate?
The InChIKey is FHMPHRQQOKNRNW-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23F6NO4/c1-16(2)38-24-13-19(9-10-23(24)30)27(35-3,15-17-5-7-18(8-6-17)25(36)37-4)20-11-21(29)14-22(12-20)39-28(33,34)26(31)32/h5-14,16,26H,15H2,1-2,4H3/t27-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate?
methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate has a molecular weight of 551.48 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(4-fluoro-3-propan-2-yloxyphenyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-isocyanoethyl]benzoate is sourced from PubChem (CID 59458640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).