ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate

C16H12F3NO5 — CID 57248785

IUPACethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H12F3NO5/c1-2-24-15(21)12(14-4-3-7-25-14)8-10-5-6-11(16(17,18)19)9-13(10)20(22)23/h3-9H,2H2,1H3
InChIKeyOCKXKKKKQDOYKM-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate

ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 57248785) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID57248785
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Nameethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1
InChIInChI=1S/C16H12F3NO5/c1-2-24-15(21)12(14-4-3-7-25-14)8-10-5-6-11(16(17,18)19)9-13(10)20(22)23/h3-9H,2H2,1H3
InChIKeyOCKXKKKKQDOYKM-UHFFFAOYSA-N
XLogP4.31
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate (CID 57248785) is ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccco1.
What is the InChIKey of ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is OCKXKKKKQDOYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-2-24-15(21)12(14-4-3-7-25-14)8-10-5-6-11(16(17,18)19)9-13(10)20(22)23/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 355.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(furan-2-yl)-3-[2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 57248785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).