3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde

C25H19F3N2O — CID 149257375

IUPAC3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESCc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1
InChIInChI=1S/C25H19F3N2O/c1-16-18(7-9-20-12-17(15-31)6-11-23(20)25(26,27)28)4-3-5-22(16)19-8-10-21-14-30(2)29-24(21)13-19/h3-15H,1-2H3/b9-7+
InChIKeyXOOHULQKUKPDGM-VQHVLOKHSA-N
MW420.43 g/mol
LogP6.55
Rot. Bonds4

About 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde

3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 149257375) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID149257375
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESCc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1
InChIInChI=1S/C25H19F3N2O/c1-16-18(7-9-20-12-17(15-31)6-11-23(20)25(26,27)28)4-3-5-22(16)19-8-10-21-14-30(2)29-24(21)13-19/h3-15H,1-2H3/b9-7+
InChIKeyXOOHULQKUKPDGM-VQHVLOKHSA-N
XLogP6.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde (CID 149257375) is 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde is Cc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1ccc2cn(C)nc2c1.
What is the InChIKey of 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is XOOHULQKUKPDGM-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H19F3N2O/c1-16-18(7-9-20-12-17(15-31)6-11-23(20)25(26,27)28)4-3-5-22(16)19-8-10-21-14-30(2)29-24(21)13-19/h3-15H,1-2H3/b9-7+.
What are the key properties of 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde?
3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 420.43 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 149257375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).