butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

C19H16F3NO3 — CID 6526719

IUPACbutyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H16F3NO3/c1-2-3-9-25-18(24)14(12-23)11-16-7-8-17(26-16)13-5-4-6-15(10-13)19(20,21)22/h4-8,10-11H,2-3,9H2,1H3/b14-11+
InChIKeyWQSBQENFBQVMAR-SDNWHVSQSA-N
MW363.34 g/mol
LogP5.22
Rot. Bonds6

About butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 6526719) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID6526719
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Namebutyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H16F3NO3/c1-2-3-9-25-18(24)14(12-23)11-16-7-8-17(26-16)13-5-4-6-15(10-13)19(20,21)22/h4-8,10-11H,2-3,9H2,1H3/b14-11+
InChIKeyWQSBQENFBQVMAR-SDNWHVSQSA-N
XLogP5.22
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 6526719) is butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is CCCCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is WQSBQENFBQVMAR-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-2-3-9-25-18(24)14(12-23)11-16-7-8-17(26-16)13-5-4-6-15(10-13)19(20,21)22/h4-8,10-11H,2-3,9H2,1H3/b14-11+.
What are the key properties of butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 6526719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).