2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine

C26H23Cl2N3O3 — CID 68710504

IUPAC2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
SMILESCOc1ccc(COc2cc(Oc3c(/C=C/c4ccccn4)c(C)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O3/c1-17-21(12-9-19-6-4-5-13-29-19)26(31(2)30-17)34-25-15-24(22(27)14-23(25)28)33-16-18-7-10-20(32-3)11-8-18/h4-15H,16H2,1-3H3/b12-9+
InChIKeyJHXGIUCYBMXLOH-FMIVXFBMSA-N
MW496.39 g/mol
LogP6.98
Rot. Bonds8

About 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine

2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine (PubChem CID 68710504) has the molecular formula C26H23Cl2N3O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine.

Molecular Properties

Compound Name2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
PubChem CID68710504
Molecular FormulaC26H23Cl2N3O3
Molecular Weight496.39 g/mol
Exact Mass495.11
IUPAC Name2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
SMILESCOc1ccc(COc2cc(Oc3c(/C=C/c4ccccn4)c(C)nn3C)c(Cl)cc2Cl)cc1
InChIInChI=1S/C26H23Cl2N3O3/c1-17-21(12-9-19-6-4-5-13-29-19)26(31(2)30-17)34-25-15-24(22(27)14-23(25)28)33-16-18-7-10-20(32-3)11-8-18/h4-15H,16H2,1-3H3/b12-9+
InChIKeyJHXGIUCYBMXLOH-FMIVXFBMSA-N
XLogP6.98
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
CID 68710313
1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol
CID 68709090
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide
CID 86638196
5-[2-chloro-5-(methoxymethoxy)-4-(phenoxymethyl)phenoxy]-1,3,4-trimethylpyrazole
CID 68709463
[5-[(4-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966353
ethyl (E)-3-[5-(2,4-dichloro-5-hydroxyphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 86638209
(2S)-2-[2,4-dichloro-5-[1,3-dimethyl-4-(2-sulfamoylethenyl)pyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68708999
methyl (2S)-2-[2,4-dichloro-5-(4-formyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]propanoate
CID 86638231
4-bromo-2-chloro-1-[(4-methoxyphenyl)methoxy]benzene
CID 59428353
(2S)-2-[5-(4-benzyl-1,3-dimethylpyrazol-5-yl)oxy-2,4-dichlorophenoxy]propanoic acid
CID 68714908
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
CID 28964659

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine?
The IUPAC name of 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine (CID 68710504) is 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine.
What is the SMILES notation for 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine?
The canonical SMILES for 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine is COc1ccc(COc2cc(Oc3c(/C=C/c4ccccn4)c(C)nn3C)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine?
The InChIKey is JHXGIUCYBMXLOH-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3/c1-17-21(12-9-19-6-4-5-13-29-19)26(31(2)30-17)34-25-15-24(22(27)14-23(25)28)33-16-18-7-10-20(32-3)11-8-18/h4-15H,16H2,1-3H3/b12-9+.
What are the key properties of 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine?
2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine has a molecular weight of 496.39 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine is sourced from PubChem (CID 68710504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).