(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C22H12F3NO4 — CID 71520481

IUPAC(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C22H12F3NO4/c23-22(24,25)14-5-1-3-12(9-14)7-8-18(27)26-15-10-13-4-2-6-16-19(13)17(11-15)21(29)30-20(16)28/h1-11H,(H,26,27)/b8-7+
InChIKeyOGNXRVSYALJOTB-BQYQJAHWSA-N
MW411.34 g/mol
LogP4.82
Rot. Bonds3

About (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 71520481) has the molecular formula C22H12F3NO4 and a molecular weight of 411.34 g/mol. Its IUPAC name is (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID71520481
Molecular FormulaC22H12F3NO4
Molecular Weight411.34 g/mol
Exact Mass411.07
IUPAC Name(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C22H12F3NO4/c23-22(24,25)14-5-1-3-12(9-14)7-8-18(27)26-15-10-13-4-2-6-16-19(13)17(11-15)21(29)30-20(16)28/h1-11H,(H,26,27)/b8-7+
InChIKeyOGNXRVSYALJOTB-BQYQJAHWSA-N
XLogP4.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 71520481) is (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1cc2c3c(cccc3c1)C(=O)OC2=O.
What is the InChIKey of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is OGNXRVSYALJOTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H12F3NO4/c23-22(24,25)14-5-1-3-12(9-14)7-8-18(27)26-15-10-13-4-2-6-16-19(13)17(11-15)21(29)30-20(16)28/h1-11H,(H,26,27)/b8-7+.
What are the key properties of (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 411.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71520481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).