1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol

C24H24Cl2N2O4 — CID 68709090

IUPAC1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol
SMILESC=CCC(O)c1nn(C)c(Oc2cc(OCc3ccc(OC)cc3)c(Cl)cc2Cl)c1C=C
InChIInChI=1S/C24H24Cl2N2O4/c1-5-7-20(29)23-17(6-2)24(28(3)27-23)32-22-13-21(18(25)12-19(22)26)31-14-15-8-10-16(30-4)11-9-15/h5-6,8-13,20,29H,1-2,7,14H2,3-4H3
InChIKeyXRBGPFWSAGGGSV-UHFFFAOYSA-N
MW475.37 g/mol
LogP6.36
Rot. Bonds10

About 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol

1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol (PubChem CID 68709090) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol
PubChem CID68709090
Molecular FormulaC24H24Cl2N2O4
Molecular Weight475.37 g/mol
Exact Mass474.11
IUPAC Name1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol
SMILESC=CCC(O)c1nn(C)c(Oc2cc(OCc3ccc(OC)cc3)c(Cl)cc2Cl)c1C=C
InChIInChI=1S/C24H24Cl2N2O4/c1-5-7-20(29)23-17(6-2)24(28(3)27-23)32-22-13-21(18(25)12-19(22)26)31-14-15-8-10-16(30-4)11-9-15/h5-6,8-13,20,29H,1-2,7,14H2,3-4H3
InChIKeyXRBGPFWSAGGGSV-UHFFFAOYSA-N
XLogP6.36
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1,3-dimethylpyrazole
CID 68710313
5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-N-methoxy-N,1-dimethylpyrazole-3-carboxamide
CID 86638196
2-[(E)-2-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]ethenyl]pyridine
CID 68710504
(2S)-2-[2,4-dichloro-5-[4-ethenyl-3-(methoxymethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68710540
4-bromo-2-chloro-1-[(4-methoxyphenyl)methoxy]benzene
CID 59428353
1,2-bis[(4-methoxyphenyl)methoxy]-4-prop-2-enylbenzene
CID 54397178
2-chloro-1-ethenyl-4-[(4-methoxyphenyl)methoxy]benzene
CID 134457948
3-(2-chloroethyl)-5-ethenyl-6,7-bis[(4-methoxyphenyl)methoxy]quinazolin-4-one
CID 90127502
1-[3-chloro-4-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 62911731
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
3-chloro-5-[(4-methoxyphenyl)methoxy]pyridine-4-carbaldehyde
CID 22607272

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol?
The IUPAC name of 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol (CID 68709090) is 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol?
The canonical SMILES for 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol is C=CCC(O)c1nn(C)c(Oc2cc(OCc3ccc(OC)cc3)c(Cl)cc2Cl)c1C=C.
What is the InChIKey of 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol?
The InChIKey is XRBGPFWSAGGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4/c1-5-7-20(29)23-17(6-2)24(28(3)27-23)32-22-13-21(18(25)12-19(22)26)31-14-15-8-10-16(30-4)11-9-15/h5-6,8-13,20,29H,1-2,7,14H2,3-4H3.
What are the key properties of 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol?
1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol has a molecular weight of 475.37 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,4-dichloro-5-[(4-methoxyphenyl)methoxy]phenoxy]-4-ethenyl-1-methylpyrazol-3-yl]but-3-en-1-ol is sourced from PubChem (CID 68709090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).