cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate

C21H18F3NO3 — CID 1124883

IUPACcyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESN#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-6-4-5-14(11-16)19-10-9-18(27-19)12-15(13-25)20(26)28-17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8H2/b15-12-
InChIKeyKXQLDBAPOQLXHG-QINSGFPZSA-N
MW389.37 g/mol
LogP5.75
Rot. Bonds4

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

cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 1124883) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID1124883
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namecyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESN#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C21H18F3NO3/c22-21(23,24)16-6-4-5-14(11-16)19-10-9-18(27-19)12-15(13-25)20(26)28-17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8H2/b15-12-
InChIKeyKXQLDBAPOQLXHG-QINSGFPZSA-N
XLogP5.75
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 1124883) is cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is KXQLDBAPOQLXHG-QINSGFPZSA-N. The full InChI is InChI=1S/C21H18F3NO3/c22-21(23,24)16-6-4-5-14(11-16)19-10-9-18(27-19)12-15(13-25)20(26)28-17-7-2-1-3-8-17/h4-6,9-12,17H,1-3,7-8H2/b15-12-.
What are the key properties of cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 389.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 1124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).