(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C18H12F3NO3 — CID 26892097

IUPAC(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(C#N)ccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO3/c1-24-16-10-13(11-22)5-7-15(16)25-17(23)8-6-12-3-2-4-14(9-12)18(19,20)21/h2-10H,1H3/b8-6+
InChIKeyXUGDZPDEECAJKQ-SOFGYWHQSA-N
MW347.29 g/mol
LogP4.20
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 26892097) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID26892097
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1cc(C#N)ccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3NO3/c1-24-16-10-13(11-22)5-7-15(16)25-17(23)8-6-12-3-2-4-14(9-12)18(19,20)21/h2-10H,1H3/b8-6+
InChIKeyXUGDZPDEECAJKQ-SOFGYWHQSA-N
XLogP4.20
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605
(4-cyanophenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5353230
methyl 4-[(E)-3-(4-cyano-2-methoxyphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8501705
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(4-cyano-2-methoxyphenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18278969
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3903026
N-(3-cyanophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4987366
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 55513200
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 26892097) is (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is COc1cc(C#N)ccc1OC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is XUGDZPDEECAJKQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H12F3NO3/c1-24-16-10-13(11-22)5-7-15(16)25-17(23)8-6-12-3-2-4-14(9-12)18(19,20)21/h2-10H,1H3/b8-6+.
What are the key properties of (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
(4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 347.29 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 26892097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).