(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

C27H26F3NO4 — CID 118726946

IUPAC(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-2-3-6-21(26(32)33)14-22-15-24(34-18-20-5-4-13-31-16-20)11-12-25(22)35-17-19-7-9-23(10-8-19)27(28,29)30/h4-5,7-16H,2-3,6,17-18H2,1H3,(H,32,33)/b21-14+
InChIKeyYOUIPMNBJFZTSO-KGENOOAVSA-N
MW485.50 g/mol
LogP6.92
Rot. Bonds11

About (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid

(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (PubChem CID 118726946) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
PubChem CID118726946
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
SMILESCCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H26F3NO4/c1-2-3-6-21(26(32)33)14-22-15-24(34-18-20-5-4-13-31-16-20)11-12-25(22)35-17-19-7-9-23(10-8-19)27(28,29)30/h4-5,7-16H,2-3,6,17-18H2,1H3,(H,32,33)/b21-14+
InChIKeyYOUIPMNBJFZTSO-KGENOOAVSA-N
XLogP6.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The IUPAC name of (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid (CID 118726946) is (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid.
What is the SMILES notation for (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The canonical SMILES for (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is CCCC/C(=C\c1cc(OCc2cccnc2)ccc1OCc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
The InChIKey is YOUIPMNBJFZTSO-KGENOOAVSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-2-3-6-21(26(32)33)14-22-15-24(34-18-20-5-4-13-31-16-20)11-12-25(22)35-17-19-7-9-23(10-8-19)27(28,29)30/h4-5,7-16H,2-3,6,17-18H2,1H3,(H,32,33)/b21-14+.
What are the key properties of (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid?
(2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(pyridin-3-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid is sourced from PubChem (CID 118726946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).