3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid

C28H25Cl3FNO4 — CID 140909720

About 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid

3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid (PubChem CID 140909720) has the molecular formula C28H25Cl3FNO4 and a molecular weight of 576.94 g/mol. Its IUPAC name is 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid
• PubChem CID: 140909720
• Molecular Formula: C28H25Cl3FNO4
• Molecular Weight: 576.94 g/mol
• Exact Mass: 575.16
• IUPAC Name: 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid
• SMILES: [2H]/C(=C(/[2H])C1([2H])C=C(F)C(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])C1([2H])Cl)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H25Cl3FNO4/c1-15(2)27-19(26(33-37-27)25-20(29)7-4-8-21(25)30)14-36-24-13-22(31)17(12-23(24)32)10-9-16-5-3-6-18(11-16)28(34)35/h3-12,15,17,22,24H,13-14H2,1-2H3,(H,34,35)/b10-9+/i1D3,2D3,9D,10D,13D2,17D,22D
• InChIKey: NGGZWJXEKLWJEK-KEXUKPOVSA-N
• XLogP: 8.55
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.94
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid?

The IUPAC name of 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid (CID 140909720) is 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid.

What is the SMILES notation for 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid?

The canonical SMILES for 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid is [2H]/C(=C(/[2H])C1([2H])C=C(F)C(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])C1([2H])Cl)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid?

The InChIKey is NGGZWJXEKLWJEK-KEXUKPOVSA-N. The full InChI is InChI=1S/C28H25Cl3FNO4/c1-15(2)27-19(26(33-37-27)25-20(29)7-4-8-21(25)30)14-36-24-13-22(31)17(12-23(24)32)10-9-16-5-3-6-18(11-16)28(34)35/h3-12,15,17,22,24H,13-14H2,1-2H3,(H,34,35)/b10-9+/i1D3,2D3,9D,10D,13D2,17D,22D.

What are the key properties of 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid?

3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid has a molecular weight of 576.94 g/mol, XLogP of 8.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[6-chloro-1,5,5,6-tetradeuterio-4-[[3-(2,6-dichlorophenyl)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,2-oxazol-4-yl]methoxy]-3-fluorocyclohex-2-en-1-yl]-1,2-dideuterioethenyl]benzoic acid is sourced from PubChem (CID 140909720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).