3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile

C34H31Cl2F3N2O3 — CID 67446828

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(C(C#N)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C34H31Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18H2,1-2H3
InChIKeyJJSJJCLWUNTOHR-UHFFFAOYSA-N
MW643.53 g/mol
LogP9.27
Rot. Bonds13

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile (PubChem CID 67446828) has the molecular formula C34H31Cl2F3N2O3 and a molecular weight of 643.53 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile
PubChem CID67446828
Molecular FormulaC34H31Cl2F3N2O3
Molecular Weight643.53 g/mol
Exact Mass642.17
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(C(C#N)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C34H31Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18H2,1-2H3
InChIKeyJJSJJCLWUNTOHR-UHFFFAOYSA-N
XLogP9.27
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile (CID 67446828) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile is COCCCc1ccccc1-c1cc(C(F)(F)F)c(C(C#N)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile?
The InChIKey is JJSJJCLWUNTOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18H2,1-2H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile has a molecular weight of 643.53 g/mol, XLogP of 9.27, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propanenitrile is sourced from PubChem (CID 67446828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).