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

C19H16F3NO3 — CID 15991139

IUPACbutan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H16F3NO3/c1-3-12(2)25-18(24)14(11-23)10-16-7-8-17(26-16)13-5-4-6-15(9-13)19(20,21)22/h4-10,12H,3H2,1-2H3/b14-10-
InChIKeyXVMIXRYOOCXGIL-UVTDQMKNSA-N
MW363.34 g/mol
LogP5.21
Rot. Bonds5

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

butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (PubChem CID 15991139) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
PubChem CID15991139
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Namebutan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
SMILESCCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C19H16F3NO3/c1-3-12(2)25-18(24)14(11-23)10-16-7-8-17(26-16)13-5-4-6-15(9-13)19(20,21)22/h4-10,12H,3H2,1-2H3/b14-10-
InChIKeyXVMIXRYOOCXGIL-UVTDQMKNSA-N
XLogP5.21
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 55.21
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 butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The IUPAC name of butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate (CID 15991139) is butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate.
What is the SMILES notation for butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The canonical SMILES for butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is CCC(C)OC(=O)/C(C#N)=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
The InChIKey is XVMIXRYOOCXGIL-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-3-12(2)25-18(24)14(11-23)10-16-7-8-17(26-16)13-5-4-6-15(9-13)19(20,21)22/h4-10,12H,3H2,1-2H3/b14-10-.
What are the key properties of butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate?
butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate is sourced from PubChem (CID 15991139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).