(4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C29H27BrClF6NO2 — CID 162552012

About (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 162552012) has the molecular formula C29H27BrClF6NO2 and a molecular weight of 650.89 g/mol. Its IUPAC name is (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 162552012
• Molecular Formula: C29H27BrClF6NO2
• Molecular Weight: 650.89 g/mol
• Exact Mass: 649.08
• IUPAC Name: (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: C=C/C(=C\C(=C/C[C@H]1OC(=O)N(Cc2cc(Br)ccc2-c2cc(C(C)C)ccc2Cl)[C@H]1C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C29H27BrClF6NO2/c1-5-20(28(32,33)34)14-21(29(35,36)37)7-11-26-17(4)38(27(39)40-26)15-19-12-22(30)8-9-23(19)24-13-18(16(2)3)6-10-25(24)31/h5-10,12-14,16-17,26H,1,11,15H2,2-4H3/b20-14+,21-7+/t17-,26+/m0/s1
• InChIKey: WGUUVIIOBSPCCI-RJOFDRCGSA-N
• XLogP: 10.16
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 162552012) is (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is C=C/C(=C\C(=C/C[C@H]1OC(=O)N(Cc2cc(Br)ccc2-c2cc(C(C)C)ccc2Cl)[C@H]1C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is WGUUVIIOBSPCCI-RJOFDRCGSA-N. The full InChI is InChI=1S/C29H27BrClF6NO2/c1-5-20(28(32,33)34)14-21(29(35,36)37)7-11-26-17(4)38(27(39)40-26)15-19-12-22(30)8-9-23(19)24-13-18(16(2)3)6-10-25(24)31/h5-10,12-14,16-17,26H,1,11,15H2,2-4H3/b20-14+,21-7+/t17-,26+/m0/s1.

What are the key properties of (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 650.89 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[(2E,4E)-3,5-bis(trifluoromethyl)hepta-2,4,6-trienyl]-3-[[5-bromo-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 162552012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).