(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C28H21F3N2O2 — CID 24720754

IUPAC(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C28H21F3N2O2/c1-33(25(34)16-9-18-5-4-7-21(17-18)28(29,30)31)22-13-10-20(11-14-22)27-24-15-12-19-6-2-3-8-23(19)26(24)32-35-27/h2-11,13-14,16-17H,12,15H2,1H3/b16-9+
InChIKeyVKPUDFLGGMGSCK-CXUHLZMHSA-N
MW474.48 g/mol
LogP6.80
Rot. Bonds4

About (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 24720754) has the molecular formula C28H21F3N2O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID24720754
Molecular FormulaC28H21F3N2O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C28H21F3N2O2/c1-33(25(34)16-9-18-5-4-7-21(17-18)28(29,30)31)22-13-10-20(11-14-22)27-24-15-12-19-6-2-3-8-23(19)26(24)32-35-27/h2-11,13-14,16-17H,12,15H2,1H3/b16-9+
InChIKeyVKPUDFLGGMGSCK-CXUHLZMHSA-N
XLogP6.80
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 24720754) is (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1cccc(C(F)(F)F)c1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VKPUDFLGGMGSCK-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H21F3N2O2/c1-33(25(34)16-9-18-5-4-7-21(17-18)28(29,30)31)22-13-10-20(11-14-22)27-24-15-12-19-6-2-3-8-23(19)26(24)32-35-27/h2-11,13-14,16-17H,12,15H2,1H3/b16-9+.
What are the key properties of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 474.48 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24720754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).