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

C24H24F5NO — CID 178040876

IUPAC(4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1
InChIInChI=1S/C24H24F5NO/c1-3-6-17(24(27,28)29)14-19(20(26)4-2)23-30-22-16(7-5-8-21(22)31-23)13-15-9-11-18(25)12-10-15/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3/b17-6-,19-14+,20-4+/t16-/m1/s1
InChIKeyDCVBQFZLZKLEIX-CIYAEYNISA-N
MW437.45 g/mol
LogP7.63
Rot. Bonds6

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

(4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040876) has the molecular formula C24H24F5NO and a molecular weight of 437.45 g/mol. Its IUPAC name is (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040876
Molecular FormulaC24H24F5NO
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name(4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1
InChIInChI=1S/C24H24F5NO/c1-3-6-17(24(27,28)29)14-19(20(26)4-2)23-30-22-16(7-5-8-21(22)31-23)13-15-9-11-18(25)12-10-15/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3/b17-6-,19-14+,20-4+/t16-/m1/s1
InChIKeyDCVBQFZLZKLEIX-CIYAEYNISA-N
XLogP7.63
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-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)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040876) is (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCC[C@@H]2Cc1ccc(F)cc1.
What is the InChIKey of (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is DCVBQFZLZKLEIX-CIYAEYNISA-N. The full InChI is InChI=1S/C24H24F5NO/c1-3-6-17(24(27,28)29)14-19(20(26)4-2)23-30-22-16(7-5-8-21(22)31-23)13-15-9-11-18(25)12-10-15/h4,6,9-12,14,16H,3,5,7-8,13H2,1-2H3/b17-6-,19-14+,20-4+/t16-/m1/s1.
What are the key properties of (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
(4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 437.45 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(4-fluorophenyl)methyl]-2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).