(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid

C32H27F6NO4S — CID 118726948

About (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726948) has the molecular formula C32H27F6NO4S and a molecular weight of 635.63 g/mol. Its IUPAC name is (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
• PubChem CID: 118726948
• Molecular Formula: C32H27F6NO4S
• Molecular Weight: 635.63 g/mol
• Exact Mass: 635.16
• IUPAC Name: (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
• SMILES: CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C32H27F6NO4S/c1-2-3-4-22(30(40)41)15-23-16-27(13-14-28(23)43-17-20-5-9-24(10-6-20)31(33,34)35)42-18-26-19-44-29(39-26)21-7-11-25(12-8-21)32(36,37)38/h5-16,19H,2-4,17-18H2,1H3,(H,40,41)/b22-15+
• InChIKey: XPCVJODEPBFEGY-PXLXIMEGSA-N
• XLogP: 9.66
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid?

The IUPAC name of (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726948) is (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid.

What is the SMILES notation for (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid?

The canonical SMILES for (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid?

The InChIKey is XPCVJODEPBFEGY-PXLXIMEGSA-N. The full InChI is InChI=1S/C32H27F6NO4S/c1-2-3-4-22(30(40)41)15-23-16-27(13-14-28(23)43-17-20-5-9-24(10-6-20)31(33,34)35)42-18-26-19-44-29(39-26)21-7-11-25(12-8-21)32(36,37)38/h5-16,19H,2-4,17-18H2,1H3,(H,40,41)/b22-15+.

What are the key properties of (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid?

(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 635.63 g/mol, XLogP of 9.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).