3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid

C28H21ClF3NO4 — CID 11272498

IUPAC3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(Cl)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H21ClF3NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35)
InChIKeyQKVDCXFEWYKAMB-UHFFFAOYSA-N
MW527.93 g/mol
LogP8.33
Rot. Bonds8

About 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 11272498) has the molecular formula C28H21ClF3NO4 and a molecular weight of 527.93 g/mol. Its IUPAC name is 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID11272498
Molecular FormulaC28H21ClF3NO4
Molecular Weight527.93 g/mol
Exact Mass527.11
IUPAC Name3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(Cl)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H21ClF3NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35)
InChIKeyQKVDCXFEWYKAMB-UHFFFAOYSA-N
XLogP8.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid (CID 11272498) is 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid is Cc1cc(Oc2cc(Cl)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is QKVDCXFEWYKAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35).
What are the key properties of 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 527.93 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11272498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).