(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H23F6NO2 — CID 25059899

IUPAC(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C29H23F6NO2/c30-28(31,32)21-12-7-19(8-13-21)24(20-9-14-22(15-10-20)29(33,34)35)4-2-6-27(38)36-26-5-1-3-18-11-16-23(37)17-25(18)26/h1-10,12-15,23,37H,11,16-17H2,(H,36,38)/b6-2+
InChIKeyMHDFWFDERBTETE-QHHAFSJGSA-N
MW531.50 g/mol
LogP7.20
Rot. Bonds5

About (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 25059899) has the molecular formula C29H23F6NO2 and a molecular weight of 531.50 g/mol. Its IUPAC name is (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID25059899
Molecular FormulaC29H23F6NO2
Molecular Weight531.50 g/mol
Exact Mass531.16
IUPAC Name(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C29H23F6NO2/c30-28(31,32)21-12-7-19(8-13-21)24(20-9-14-22(15-10-20)29(33,34)35)4-2-6-27(38)36-26-5-1-3-18-11-16-23(37)17-25(18)26/h1-10,12-15,23,37H,11,16-17H2,(H,36,38)/b6-2+
InChIKeyMHDFWFDERBTETE-QHHAFSJGSA-N
XLogP7.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 25059899) is (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is O=C(/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is MHDFWFDERBTETE-QHHAFSJGSA-N. The full InChI is InChI=1S/C29H23F6NO2/c30-28(31,32)21-12-7-19(8-13-21)24(20-9-14-22(15-10-20)29(33,34)35)4-2-6-27(38)36-26-5-1-3-18-11-16-23(37)17-25(18)26/h1-10,12-15,23,37H,11,16-17H2,(H,36,38)/b6-2+.
What are the key properties of (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 531.50 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 25059899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).