(Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

C28H26F5NO — CID 142199830

About (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

(Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 142199830) has the molecular formula C28H26F5NO and a molecular weight of 487.51 g/mol. Its IUPAC name is (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
• PubChem CID: 142199830
• Molecular Formula: C28H26F5NO
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.19
• IUPAC Name: (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
• SMILES: C/C=C\C.Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[C@@H]1N=C(c2c(F)cccc2F)O[C@H]1C
• InChI: InChI=1S/C24H18F5NO.C4H8/c1-13-12-16(15-6-9-17(10-7-15)24(27,28)29)8-11-18(13)22-14(2)31-23(30-22)21-19(25)4-3-5-20(21)26;1-3-4-2/h3-12,14,22H,1-2H3;3-4H,1-2H3/b;4-3-/t14-,22+;/m0./s1
• InChIKey: YEQGYARWIVXVSO-QNHBZUNYSA-N
• XLogP: 8.45
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?

The IUPAC name of (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 142199830) is (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?

The canonical SMILES for (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is C/C=C\C.Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[C@@H]1N=C(c2c(F)cccc2F)O[C@H]1C.

What is the InChIKey of (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?

The InChIKey is YEQGYARWIVXVSO-QNHBZUNYSA-N. The full InChI is InChI=1S/C24H18F5NO.C4H8/c1-13-12-16(15-6-9-17(10-7-15)24(27,28)29)8-11-18(13)22-14(2)31-23(30-22)21-19(25)4-3-5-20(21)26;1-3-4-2/h3-12,14,22H,1-2H3;3-4H,1-2H3/b;4-3-/t14-,22+;/m0./s1.

What are the key properties of (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?

(Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 487.51 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 142199830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).