N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide

C32H34F6N2O5 — CID 167070159

IUPACN-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOC1CCCCO1
InChIInChI=1S/C32H34F6N2O5/c33-31(34,35)23-16-20(17-24(19-23)32(36,37)38)15-22-11-10-21-18-25(12-13-26(21)30(22)43)39-27(41)7-3-1-2-4-8-28(42)40-45-29-9-5-6-14-44-29/h12-13,15-19,29H,1-11,14H2,(H,39,41)(H,40,42)/b22-15+
InChIKeyGCVLJGBKNMBWHJ-PXLXIMEGSA-N
MW640.62 g/mol
LogP7.79
Rot. Bonds11

About N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide

N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide (PubChem CID 167070159) has the molecular formula C32H34F6N2O5 and a molecular weight of 640.62 g/mol. Its IUPAC name is N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide.

Molecular Properties

Compound NameN-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide
PubChem CID167070159
Molecular FormulaC32H34F6N2O5
Molecular Weight640.62 g/mol
Exact Mass640.24
IUPAC NameN-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOC1CCCCO1
InChIInChI=1S/C32H34F6N2O5/c33-31(34,35)23-16-20(17-24(19-23)32(36,37)38)15-22-11-10-21-18-25(12-13-26(21)30(22)43)39-27(41)7-3-1-2-4-8-28(42)40-45-29-9-5-6-14-44-29/h12-13,15-19,29H,1-11,14H2,(H,39,41)(H,40,42)/b22-15+
InChIKeyGCVLJGBKNMBWHJ-PXLXIMEGSA-N
XLogP7.79
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide?
The IUPAC name of N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide (CID 167070159) is N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide.
What is the SMILES notation for N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide?
The canonical SMILES for N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide is O=C(CCCCCCC(=O)Nc1ccc2c(c1)CC/C(=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O)NOC1CCCCO1.
What is the InChIKey of N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide?
The InChIKey is GCVLJGBKNMBWHJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C32H34F6N2O5/c33-31(34,35)23-16-20(17-24(19-23)32(36,37)38)15-22-11-10-21-18-25(12-13-26(21)30(22)43)39-27(41)7-3-1-2-4-8-28(42)40-45-29-9-5-6-14-44-29/h12-13,15-19,29H,1-11,14H2,(H,39,41)(H,40,42)/b22-15+.
What are the key properties of N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide?
N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide has a molecular weight of 640.62 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6E)-6-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]-N'-(oxan-2-yloxy)octanediamide is sourced from PubChem (CID 167070159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).