2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid

C24H18Cl2F3NO4 — CID 69303187

IUPAC2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C24H18Cl2F3NO4/c1-13(2)21(23(31)32)17-6-4-3-5-14(17)12-33-16-9-18(25)22(19(26)10-16)34-20-8-7-15(11-30-20)24(27,28)29/h3-11H,12H2,1-2H3,(H,31,32)
InChIKeyWSXDTDOKDCNGOJ-UHFFFAOYSA-N
MW512.31 g/mol
LogP7.66
Rot. Bonds7

About 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid

2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid (PubChem CID 69303187) has the molecular formula C24H18Cl2F3NO4 and a molecular weight of 512.31 g/mol. Its IUPAC name is 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid
PubChem CID69303187
Molecular FormulaC24H18Cl2F3NO4
Molecular Weight512.31 g/mol
Exact Mass511.06
IUPAC Name2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid
SMILESCC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIInChI=1S/C24H18Cl2F3NO4/c1-13(2)21(23(31)32)17-6-4-3-5-14(17)12-33-16-9-18(25)22(19(26)10-16)34-20-8-7-15(11-30-20)24(27,28)29/h3-11H,12H2,1-2H3,(H,31,32)
InChIKeyWSXDTDOKDCNGOJ-UHFFFAOYSA-N
XLogP7.66
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid (CID 69303187) is 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid is CC(C)=C(C(=O)O)c1ccccc1COc1cc(Cl)c(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1.
What is the InChIKey of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid?
The InChIKey is WSXDTDOKDCNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO4/c1-13(2)21(23(31)32)17-6-4-3-5-14(17)12-33-16-9-18(25)22(19(26)10-16)34-20-8-7-15(11-30-20)24(27,28)29/h3-11H,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid?
2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid has a molecular weight of 512.31 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]methyl]phenyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 69303187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).