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

C28H21F3N2O3 — CID 46101207

IUPAC(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C28H21F3N2O3/c1-33(25(34)17-8-18-6-14-22(15-7-18)35-28(29,30)31)21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)32-36-27/h2-10,12-15,17H,11,16H2,1H3/b17-8+
InChIKeyYSVXBMRFILWARA-CAOOACKPSA-N
MW490.48 g/mol
LogP6.68
Rot. Bonds5

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

(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 46101207) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID46101207
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(OC(F)(F)F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C28H21F3N2O3/c1-33(25(34)17-8-18-6-14-22(15-7-18)35-28(29,30)31)21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)32-36-27/h2-10,12-15,17H,11,16H2,1H3/b17-8+
InChIKeyYSVXBMRFILWARA-CAOOACKPSA-N
XLogP6.68
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 46101207) is (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(OC(F)(F)F)cc1)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-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is YSVXBMRFILWARA-CAOOACKPSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-33(25(34)17-8-18-6-14-22(15-7-18)35-28(29,30)31)21-12-9-20(10-13-21)27-24-16-11-19-4-2-3-5-23(19)26(24)32-36-27/h2-10,12-15,17H,11,16H2,1H3/b17-8+.
What are the key properties of (E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-N-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 490.48 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 46101207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).