methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate

C26H22ClF5O2 — CID 59004736

IUPACmethyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22ClF5O2/c1-14(2)6-22(25(33)34-3)19-8-16(15-4-5-24(27)23(12-15)26(30,31)32)7-17(9-19)18-10-20(28)13-21(29)11-18/h4-5,7-14,22H,6H2,1-3H3
InChIKeyUWMYSPPQEZBTEG-UHFFFAOYSA-N
MW496.90 g/mol
LogP8.27
Rot. Bonds6

About methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate

methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate (PubChem CID 59004736) has the molecular formula C26H22ClF5O2 and a molecular weight of 496.90 g/mol. Its IUPAC name is methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate
PubChem CID59004736
Molecular FormulaC26H22ClF5O2
Molecular Weight496.90 g/mol
Exact Mass496.12
IUPAC Namemethyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22ClF5O2/c1-14(2)6-22(25(33)34-3)19-8-16(15-4-5-24(27)23(12-15)26(30,31)32)7-17(9-19)18-10-20(28)13-21(29)11-18/h4-5,7-14,22H,6H2,1-3H3
InChIKeyUWMYSPPQEZBTEG-UHFFFAOYSA-N
XLogP8.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.90
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate (CID 59004736) is methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate is COC(=O)C(CC(C)C)c1cc(-c2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate?
The InChIKey is UWMYSPPQEZBTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF5O2/c1-14(2)6-22(25(33)34-3)19-8-16(15-4-5-24(27)23(12-15)26(30,31)32)7-17(9-19)18-10-20(28)13-21(29)11-18/h4-5,7-14,22H,6H2,1-3H3.
What are the key properties of methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate?
methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate has a molecular weight of 496.90 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate is sourced from PubChem (CID 59004736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).