2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid

C27H22F3NO4S — CID 162582755

IUPAC2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(Sc2cc(Oc3ccc(C(F)(F)F)cn3)cc(C3C=CC=CC3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H22F3NO4S/c1-17-11-22(8-9-24(17)34-16-26(32)33)36-23-13-19(18-5-3-2-4-6-18)12-21(14-23)35-25-10-7-20(15-31-25)27(28,29)30/h2-5,7-15,18H,6,16H2,1H3,(H,32,33)
InChIKeyWXRHZIGPBZXGCR-UHFFFAOYSA-N
MW513.54 g/mol
LogP7.42
Rot. Bonds8

About 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 162582755) has the molecular formula C27H22F3NO4S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID162582755
Molecular FormulaC27H22F3NO4S
Molecular Weight513.54 g/mol
Exact Mass513.12
IUPAC Name2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCc1cc(Sc2cc(Oc3ccc(C(F)(F)F)cn3)cc(C3C=CC=CC3)c2)ccc1OCC(=O)O
InChIInChI=1S/C27H22F3NO4S/c1-17-11-22(8-9-24(17)34-16-26(32)33)36-23-13-19(18-5-3-2-4-6-18)12-21(14-23)35-25-10-7-20(15-31-25)27(28,29)30/h2-5,7-15,18H,6,16H2,1H3,(H,32,33)
InChIKeyWXRHZIGPBZXGCR-UHFFFAOYSA-N
XLogP7.42
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid (CID 162582755) is 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(Sc2cc(Oc3ccc(C(F)(F)F)cn3)cc(C3C=CC=CC3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is WXRHZIGPBZXGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO4S/c1-17-11-22(8-9-24(17)34-16-26(32)33)36-23-13-19(18-5-3-2-4-6-18)12-21(14-23)35-25-10-7-20(15-31-25)27(28,29)30/h2-5,7-15,18H,6,16H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 513.54 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-cyclohexa-2,4-dien-1-yl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 162582755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).