ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate

C26H21F3O4 — CID 130342694

IUPACethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C=O)c1
InChIInChI=1S/C26H21F3O4/c1-3-33-25(31)12-8-19-15-22(32-2)9-11-23(19)18-7-10-24(20(13-18)16-30)17-5-4-6-21(14-17)26(27,28)29/h4-16H,3H2,1-2H3/b12-8+
InChIKeyRBMCRPAOSPJONS-XYOKQWHBSA-N
MW454.44 g/mol
LogP6.44
Rot. Bonds7

About ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate

ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate (PubChem CID 130342694) has the molecular formula C26H21F3O4 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
PubChem CID130342694
Molecular FormulaC26H21F3O4
Molecular Weight454.44 g/mol
Exact Mass454.14
IUPAC Nameethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C=O)c1
InChIInChI=1S/C26H21F3O4/c1-3-33-25(31)12-8-19-15-22(32-2)9-11-23(19)18-7-10-24(20(13-18)16-30)17-5-4-6-21(14-17)26(27,28)29/h4-16H,3H2,1-2H3/b12-8+
InChIKeyRBMCRPAOSPJONS-XYOKQWHBSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-[3-formyl-4-(3-methylphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342690
ethyl (E)-3-[2-(3,4-dimethoxyphenyl)-5-methoxyphenyl]prop-2-enoate
CID 5379229
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
ethyl (E)-3-[2-[3-ethyl-4-(3-ethyl-4-methoxyphenyl)phenyl]-5-methoxyphenyl]prop-2-enoate
CID 130342940
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
ethyl (E)-3-[5-butoxy-2-(3-formyl-4-pyridin-3-ylphenyl)phenyl]prop-2-enoate
CID 88943025
5-methoxy-2-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 103694158
ethyl 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782555
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl 3-[5-hydroxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]prop-2-enoate
CID 76714369
2-(3-methylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate (CID 130342694) is ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(OC)ccc1-c1ccc(-c2cccc(C(F)(F)F)c2)c(C=O)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate?
The InChIKey is RBMCRPAOSPJONS-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H21F3O4/c1-3-33-25(31)12-8-19-15-22(32-2)9-11-23(19)18-7-10-24(20(13-18)16-30)17-5-4-6-21(14-17)26(27,28)29/h4-16H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate?
ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate has a molecular weight of 454.44 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3-formyl-4-[3-(trifluoromethyl)phenyl]phenyl]-5-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 130342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).