(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C25H26F5NO — CID 178040920

IUPAC(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1
InChIInChI=1S/C25H26F5NO/c1-3-6-19(25(28,29)30)14-21(17(4-2)15-26)24-31-23-18(7-5-8-22(23)32-24)13-16-9-11-20(27)12-10-16/h4,6,9-12,14,18H,3,5,7-8,13,15H2,1-2H3/b17-4-,19-6-,21-14+/t18-/m1/s1
InChIKeyRREMKDAWYFIKOY-HVWMPJERSA-N
MW451.48 g/mol
LogP7.67
Rot. Bonds7

About (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole

(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040920) has the molecular formula C25H26F5NO and a molecular weight of 451.48 g/mol. Its IUPAC name is (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040920
Molecular FormulaC25H26F5NO
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1
InChIInChI=1S/C25H26F5NO/c1-3-6-19(25(28,29)30)14-21(17(4-2)15-26)24-31-23-18(7-5-8-22(23)32-24)13-16-9-11-20(27)12-10-16/h4,6,9-12,14,18H,3,5,7-8,13,15H2,1-2H3/b17-4-,19-6-,21-14+/t18-/m1/s1
InChIKeyRREMKDAWYFIKOY-HVWMPJERSA-N
XLogP7.67
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Related Compounds

4-phenyl-2-[(E)-2-phenylethenyl]-5-(trifluoromethyl)-1,3-oxazole
CID 135030030
2-(3,3-Difluoropropyl)-4,5-diphenyl-1,3-oxazole
CID 154707016
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-2,4-diphenyl-1,3-oxazole
CID 10762904
4-Cyclohexyl-5-(3-fluorophenyl)-2-methyloxazole
CID 10901338
4-Cyclohexyl-2-ethyl-5-(3-fluorophenyl)-1,3-oxazole
CID 11129474
5-(3-Fluorophenyl)-4-(4-fluorophenyl)-2-methyl-1,3-oxazole
CID 11747670
2-(Difluoromethyl)-4,5-diphenyl-1,3-oxazole
CID 18701609
4-Cyclohexyl-5-(2-fluoro-3-methylphenyl)-2-methyl-1,3-oxazole
CID 18738352
4-Cyclohexyl-5-(3-fluoro-4-methylphenyl)-2-methyl-1,3-oxazole
CID 18738353
2-Methyl-4,5-bis[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 20096967
2-Ethyl-4-(3-fluorophenyl)-5-phenyl-1,3-oxazole
CID 53855261
2-Methyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 57159559

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040920) is (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C(CF)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1.
What is the InChIKey of (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is RREMKDAWYFIKOY-HVWMPJERSA-N. The full InChI is InChI=1S/C25H26F5NO/c1-3-6-19(25(28,29)30)14-21(17(4-2)15-26)24-31-23-18(7-5-8-22(23)32-24)13-16-9-11-20(27)12-10-16/h4,6,9-12,14,18H,3,5,7-8,13,15H2,1-2H3/b17-4-,19-6-,21-14+/t18-/m1/s1.
What are the key properties of (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
(4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 451.48 g/mol, XLogP of 7.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2E,4E,6Z)-3-(fluoromethyl)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).