(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

C35H33F3O4 — CID 118726954

IUPAC(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C35H33F3O4/c1-2-3-10-28(34(39)40)21-29-22-31(19-20-33(29)42-23-25-15-17-30(18-16-25)35(36,37)38)41-24-32(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-22,32H,2-3,10,23-24H2,1H3,(H,39,40)/b28-21+
InChIKeyRGZUQFAMFYFJPB-SGWCAAJKSA-N
MW574.64 g/mol
LogP9.15
Rot. Bonds13

About (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726954) has the molecular formula C35H33F3O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID118726954
Molecular FormulaC35H33F3O4
Molecular Weight574.64 g/mol
Exact Mass574.23
IUPAC Name(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C35H33F3O4/c1-2-3-10-28(34(39)40)21-29-22-31(19-20-33(29)42-23-25-15-17-30(18-16-25)35(36,37)38)41-24-32(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-22,32H,2-3,10,23-24H2,1H3,(H,39,40)/b28-21+
InChIKeyRGZUQFAMFYFJPB-SGWCAAJKSA-N
XLogP9.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726954) is (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCC(c2ccccc2)c2ccccc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is RGZUQFAMFYFJPB-SGWCAAJKSA-N. The full InChI is InChI=1S/C35H33F3O4/c1-2-3-10-28(34(39)40)21-29-22-31(19-20-33(29)42-23-25-15-17-30(18-16-25)35(36,37)38)41-24-32(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-22,32H,2-3,10,23-24H2,1H3,(H,39,40)/b28-21+.
What are the key properties of (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 574.64 g/mol, XLogP of 9.15, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(2,2-diphenylethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).