4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde

C30H24F3NO2 — CID 170291127

IUPAC4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde
SMILESCc1ccnc(COc2cc(/C=C/c3cccc(-c4ccccc4)c3C)c(C(F)(F)F)cc2C=O)c1
InChIInChI=1S/C30H24F3NO2/c1-20-13-14-34-26(15-20)19-36-29-17-24(28(30(31,32)33)16-25(29)18-35)12-11-22-9-6-10-27(21(22)2)23-7-4-3-5-8-23/h3-18H,19H2,1-2H3/b12-11+
InChIKeyJYKKBTYCAFATBM-VAWYXSNFSA-N
MW487.52 g/mol
LogP7.95
Rot. Bonds7

About 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde

4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde (PubChem CID 170291127) has the molecular formula C30H24F3NO2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde
PubChem CID170291127
Molecular FormulaC30H24F3NO2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde
SMILESCc1ccnc(COc2cc(/C=C/c3cccc(-c4ccccc4)c3C)c(C(F)(F)F)cc2C=O)c1
InChIInChI=1S/C30H24F3NO2/c1-20-13-14-34-26(15-20)19-36-29-17-24(28(30(31,32)33)16-25(29)18-35)12-11-22-9-6-10-27(21(22)2)23-7-4-3-5-8-23/h3-18H,19H2,1-2H3/b12-11+
InChIKeyJYKKBTYCAFATBM-VAWYXSNFSA-N
XLogP7.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.95
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 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde (CID 170291127) is 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde is Cc1ccnc(COc2cc(/C=C/c3cccc(-c4ccccc4)c3C)c(C(F)(F)F)cc2C=O)c1.
What is the InChIKey of 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde?
The InChIKey is JYKKBTYCAFATBM-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H24F3NO2/c1-20-13-14-34-26(15-20)19-36-29-17-24(28(30(31,32)33)16-25(29)18-35)12-11-22-9-6-10-27(21(22)2)23-7-4-3-5-8-23/h3-18H,19H2,1-2H3/b12-11+.
What are the key properties of 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde?
4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 487.52 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[(4-methyl-2-pyridinyl)methoxy]-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 170291127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).