2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

C32H24F3NO4 — CID 23633846

IUPAC2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESCc1cc(OC/C=C(\c2ccc(C#Cc3ccccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C32H24F3NO4/c1-22-20-28(15-16-30(22)40-21-31(37)38)39-19-17-29(25-10-12-26(13-11-25)32(33,34)35)24-8-5-23(6-9-24)7-14-27-4-2-3-18-36-27/h2-6,8-13,15-18,20H,19,21H2,1H3,(H,37,38)/b29-17+
InChIKeyHJUSQZDBGIAJGA-STBIYBPSSA-N
MW543.54 g/mol
LogP6.78
Rot. Bonds8

About 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 23633846) has the molecular formula C32H24F3NO4 and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
PubChem CID23633846
Molecular FormulaC32H24F3NO4
Molecular Weight543.54 g/mol
Exact Mass543.17
IUPAC Name2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESCc1cc(OC/C=C(\c2ccc(C#Cc3ccccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C32H24F3NO4/c1-22-20-28(15-16-30(22)40-21-31(37)38)39-19-17-29(25-10-12-26(13-11-25)32(33,34)35)24-8-5-23(6-9-24)7-14-27-4-2-3-18-36-27/h2-6,8-13,15-18,20H,19,21H2,1H3,(H,37,38)/b29-17+
InChIKeyHJUSQZDBGIAJGA-STBIYBPSSA-N
XLogP6.78
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (CID 23633846) is 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is Cc1cc(OC/C=C(\c2ccc(C#Cc3ccccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The InChIKey is HJUSQZDBGIAJGA-STBIYBPSSA-N. The full InChI is InChI=1S/C32H24F3NO4/c1-22-20-28(15-16-30(22)40-21-31(37)38)39-19-17-29(25-10-12-26(13-11-25)32(33,34)35)24-8-5-23(6-9-24)7-14-27-4-2-3-18-36-27/h2-6,8-13,15-18,20H,19,21H2,1H3,(H,37,38)/b29-17+.
What are the key properties of 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 543.54 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 23633846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).