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

C28H21F3N2O3 — CID 46101121

IUPAC(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3/c1-35-24-13-11-19(27-22-12-10-18-6-2-3-8-21(18)26(22)33-36-27)16-23(24)32-25(34)14-9-17-5-4-7-20(15-17)28(29,30)31/h2-9,11,13-16H,10,12H2,1H3,(H,32,34)/b14-9+
InChIKeyZMORLYYQWYJKOF-NTEUORMPSA-N
MW490.48 g/mol
LogP6.79
Rot. Bonds5

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

(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 46101121) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID46101121
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O3/c1-35-24-13-11-19(27-22-12-10-18-6-2-3-8-21(18)26(22)33-36-27)16-23(24)32-25(34)14-9-17-5-4-7-20(15-17)28(29,30)31/h2-9,11,13-16H,10,12H2,1H3,(H,32,34)/b14-9+
InChIKeyZMORLYYQWYJKOF-NTEUORMPSA-N
XLogP6.79
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.79
H-Bond Donors ≤ 51
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-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 46101121) is (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZMORLYYQWYJKOF-NTEUORMPSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-35-24-13-11-19(27-22-12-10-18-6-2-3-8-21(18)26(22)33-36-27)16-23(24)32-25(34)14-9-17-5-4-7-20(15-17)28(29,30)31/h2-9,11,13-16H,10,12H2,1H3,(H,32,34)/b14-9+.
What are the key properties of (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 490.48 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46101121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).