(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

C33H30F3NO5 — CID 118726951

IUPAC(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C33H30F3NO5/c1-2-3-6-25(32(38)39)19-26-20-29(16-17-30(26)41-22-23-8-12-27(13-9-23)33(34,35)36)40-21-24-10-14-28(15-11-24)42-31-7-4-5-18-37-31/h4-5,7-20H,2-3,6,21-22H2,1H3,(H,38,39)/b25-19+
InChIKeyHGXYIEKAFGIAKG-NCELDCMTSA-N
MW577.60 g/mol
LogP8.71
Rot. Bonds13

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

(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726951) has the molecular formula C33H30F3NO5 and a molecular weight of 577.60 g/mol. Its IUPAC name is (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID118726951
Molecular FormulaC33H30F3NO5
Molecular Weight577.60 g/mol
Exact Mass577.21
IUPAC Name(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C33H30F3NO5/c1-2-3-6-25(32(38)39)19-26-20-29(16-17-30(26)41-22-23-8-12-27(13-9-23)33(34,35)36)40-21-24-10-14-28(15-11-24)42-31-7-4-5-18-37-31/h4-5,7-20H,2-3,6,21-22H2,1H3,(H,38,39)/b25-19+
InChIKeyHGXYIEKAFGIAKG-NCELDCMTSA-N
XLogP8.71
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726951) is (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2ccc(Oc3ccccn3)cc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is HGXYIEKAFGIAKG-NCELDCMTSA-N. The full InChI is InChI=1S/C33H30F3NO5/c1-2-3-6-25(32(38)39)19-26-20-29(16-17-30(26)41-22-23-8-12-27(13-9-23)33(34,35)36)40-21-24-10-14-28(15-11-24)42-31-7-4-5-18-37-31/h4-5,7-20H,2-3,6,21-22H2,1H3,(H,38,39)/b25-19+.
What are the key properties of (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 577.60 g/mol, XLogP of 8.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[(4-pyridin-2-yloxyphenyl)methoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).