methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate

C28H25F3N2O2 — CID 66876711

IUPACmethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C28H25F3N2O2/c1-18-14-21(7-4-19-5-10-24(11-6-19)28(29,30)31)25(16-20(18)9-13-27(34)35-3)22-8-12-26-23(15-22)17-32-33(26)2/h4-8,10-12,14-17H,9,13H2,1-3H3/b7-4+
InChIKeyXAFSOSFRYUNIII-QPJJXVBHSA-N
MW478.51 g/mol
LogP6.84
Rot. Bonds6

About methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate

methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate (PubChem CID 66876711) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
PubChem CID66876711
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C28H25F3N2O2/c1-18-14-21(7-4-19-5-10-24(11-6-19)28(29,30)31)25(16-20(18)9-13-27(34)35-3)22-8-12-26-23(15-22)17-32-33(26)2/h4-8,10-12,14-17H,9,13H2,1-3H3/b7-4+
InChIKeyXAFSOSFRYUNIII-QPJJXVBHSA-N
XLogP6.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-1-methylindazol-5-yl]acetic acid
CID 118715118
2-[7-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylindazol-5-yl]acetic acid
CID 118715119
3-[1-[(2,6-Dimethylphenyl)methyl]-3-methylindazol-6-yl]propanoic acid
CID 68183990
US11427553, Example 75
CID 137462946
Butyric acid, 4-(p-(2H-indazol-2-yl)phenyl)-
CID 54727
Butyric acid, 2-(p-(2H-indazol-2-yl)phenyl)-
CID 54728
Propionic acid, 2-(p-(2H-indazol-2-yl)phenyl)-, ethyl ester
CID 3067327
2-(1-methyl-1H-indazol-5-yl)acetic acid
CID 39103843
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-fluoro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 132271136
3-(1-Methylindazol-5-yl)-4-(trifluoromethyl)benzamide
CID 172448698
4-Ethyl-3-(1-methylindazol-5-yl)benzamide
CID 172461805
2-[4-[1-(Oxan-2-yl)indazol-5-yl]phenyl]acetic acid
CID 177379491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate (CID 66876711) is methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(/C=C/c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The InChIKey is XAFSOSFRYUNIII-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c1-18-14-21(7-4-19-5-10-24(11-6-19)28(29,30)31)25(16-20(18)9-13-27(34)35-3)22-8-12-26-23(15-22)17-32-33(26)2/h4-8,10-12,14-17H,9,13H2,1-3H3/b7-4+.
What are the key properties of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate has a molecular weight of 478.51 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate is sourced from PubChem (CID 66876711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).