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

C28H25F3N2O2 — CID 66876712

IUPACmethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(C=Cc2ccc(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
InChIKeyXAFSOSFRYUNIII-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.84
Rot. Bonds6

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

methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate (PubChem CID 66876712) 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-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
PubChem CID66876712
Molecular FormulaC28H25F3N2O2
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Namemethyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(C=Cc2ccc(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
InChIKeyXAFSOSFRYUNIII-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate (CID 66876712) is methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate is COC(=O)CCc1cc(-c2ccc3c(cnn3C)c2)c(C=Cc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
The InChIKey is XAFSOSFRYUNIII-UHFFFAOYSA-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.
What are the key properties of methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate?
methyl 3-[2-methyl-5-(1-methylindazol-5-yl)-4-[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-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]propanoate is sourced from PubChem (CID 66876712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).