3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine

C18H15F3N2O2 — CID 140695800

IUPAC3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESCOc1cc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c(OC)c1
InChIInChI=1S/C18H15F3N2O2/c1-24-14-10-13(9-8-12-6-4-3-5-7-12)16(15(11-14)25-2)17(22-23-17)18(19,20)21/h3-11H,1-2H3
InChIKeyHCWMACNIDVUVRJ-UHFFFAOYSA-N
MW348.32 g/mol
LogP5.06
Rot. Bonds5

About 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine

3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 140695800) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID140695800
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESCOc1cc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c(OC)c1
InChIInChI=1S/C18H15F3N2O2/c1-24-14-10-13(9-8-12-6-4-3-5-7-12)16(15(11-14)25-2)17(22-23-17)18(19,20)21/h3-11H,1-2H3
InChIKeyHCWMACNIDVUVRJ-UHFFFAOYSA-N
XLogP5.06
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.32
LogP ≤ 55.06
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

1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
1-methoxy-2-[(E)-2-phenylethenyl]-4-(trifluoromethoxy)benzene
CID 141369705
1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
3-(3-methoxyphenyl)-3-(trifluoromethyl)diazirine
CID 10465882
4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
CID 140695807
2,4-dimethoxy-1-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
CID 90666858
[4-(2-phenylpropan-2-yl)phenyl] (E)-3-[2,4-dimethoxy-6-[(E)-2-phenylethenyl]phenyl]prop-2-enoate
CID 175032827
2-bromo-1,5-dimethoxy-3-[2-(4-methoxyphenyl)ethenyl]benzene
CID 68729529
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
1,5-dimethoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]-2-[(4-methoxyphenyl)methyl]benzene
CID 175647423
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
CID 57402868
methyl 2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626584

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine (CID 140695800) is 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine is COc1cc(C=Cc2ccccc2)c(C2(C(F)(F)F)N=N2)c(OC)c1.
What is the InChIKey of 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is HCWMACNIDVUVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c1-24-14-10-13(9-8-12-6-4-3-5-7-12)16(15(11-14)25-2)17(22-23-17)18(19,20)21/h3-11H,1-2H3.
What are the key properties of 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine?
3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 348.32 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethoxy-6-(2-phenylethenyl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 140695800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).