2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid

C26H22ClF5O3 — CID 25264359

IUPAC2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22ClF5O3/c1-14(2)5-22(25(33)34)18-8-17(16-3-4-24(27)23(11-16)26(30,31)32)9-21(10-18)35-13-15-6-19(28)12-20(29)7-15/h3-4,6-12,14,22H,5,13H2,1-2H3,(H,33,34)
InChIKeyRHTCSQQCFNRGMX-UHFFFAOYSA-N
MW512.90 g/mol
LogP8.10
Rot. Bonds8

About 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid

2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid (PubChem CID 25264359) has the molecular formula C26H22ClF5O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid
PubChem CID25264359
Molecular FormulaC26H22ClF5O3
Molecular Weight512.90 g/mol
Exact Mass512.12
IUPAC Name2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22ClF5O3/c1-14(2)5-22(25(33)34)18-8-17(16-3-4-24(27)23(11-16)26(30,31)32)9-21(10-18)35-13-15-6-19(28)12-20(29)7-15/h3-4,6-12,14,22H,5,13H2,1-2H3,(H,33,34)
InChIKeyRHTCSQQCFNRGMX-UHFFFAOYSA-N
XLogP8.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid (CID 25264359) is 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid?
The InChIKey is RHTCSQQCFNRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF5O3/c1-14(2)5-22(25(33)34)18-8-17(16-3-4-24(27)23(11-16)26(30,31)32)9-21(10-18)35-13-15-6-19(28)12-20(29)7-15/h3-4,6-12,14,22H,5,13H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid?
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid has a molecular weight of 512.90 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,5-difluorophenyl)methoxy]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 25264359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).