3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde

C23H16F3N3O — CID 147041198

IUPAC3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESCc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1
InChIInChI=1S/C23H16F3N3O/c1-15-17(6-7-18-11-16(14-30)5-8-20(18)23(24,25)26)3-2-4-19(15)21-13-29-10-9-27-22(29)12-28-21/h2-14H,1H3/b7-6+
InChIKeyAZMFSJDZONIBCB-VOTSOKGWSA-N
MW407.40 g/mol
LogP5.71
Rot. Bonds4

About 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde

3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 147041198) has the molecular formula C23H16F3N3O and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID147041198
Molecular FormulaC23H16F3N3O
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde
SMILESCc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1
InChIInChI=1S/C23H16F3N3O/c1-15-17(6-7-18-11-16(14-30)5-8-20(18)23(24,25)26)3-2-4-19(15)21-13-29-10-9-27-22(29)12-28-21/h2-14H,1H3/b7-6+
InChIKeyAZMFSJDZONIBCB-VOTSOKGWSA-N
XLogP5.71
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde (CID 147041198) is 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde is Cc1c(/C=C/c2cc(C=O)ccc2C(F)(F)F)cccc1-c1cn2ccnc2cn1.
What is the InChIKey of 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is AZMFSJDZONIBCB-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H16F3N3O/c1-15-17(6-7-18-11-16(14-30)5-8-20(18)23(24,25)26)3-2-4-19(15)21-13-29-10-9-27-22(29)12-28-21/h2-14H,1H3/b7-6+.
What are the key properties of 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde?
3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 407.40 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-imidazo[1,2-a]pyrazin-6-yl-2-methylphenyl)ethenyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 147041198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).