(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H25F3N2O3 — CID 87612627

IUPAC(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CCC(=O)N3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3N2O3/c1-2-37-22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-3-8-27(35)33-25-6-4-7-26-24(25)17-18-28(36)34-26/h3-16H,2,17-18H2,1H3,(H,33,35)(H,34,36)/b8-3+,23-5+
InChIKeyVCLJVTOXXAIRDE-YQKDECFUSA-N
MW506.52 g/mol
LogP6.62
Rot. Bonds7

About (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87612627) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87612627
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CCC(=O)N3)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H25F3N2O3/c1-2-37-22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-3-8-27(35)33-25-6-4-7-26-24(25)17-18-28(36)34-26/h3-16H,2,17-18H2,1H3,(H,33,35)(H,34,36)/b8-3+,23-5+
InChIKeyVCLJVTOXXAIRDE-YQKDECFUSA-N
XLogP6.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-1,2,3,4-tetrahydroquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide;hydrochloride
CID 87599974
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-propoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87599076
(2E,4E)-N-[3-acetamido-2-(hydroxymethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598858
(2E,4E)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(2-methoxyethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 87598861
(2E)-5,5-bis(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)penta-2,4-dienamide
CID 87600146
5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
CID 90847018
(2E,4E)-5-(4-ethoxyphenyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
CID 87599042
(2E)-N-(7-ethoxynaphthalen-1-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 25059898
(2E,4Z)-5-(6-ethoxy-3-pyridinyl)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57385290
(2E,4Z)-N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57385286
N-[2-(1,2-dihydroxyethyl)phenyl]-5-(4-ethoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91292795
N-(3-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 91279552

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87612627) is (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CCOc1ccc(/C(=C/C=C/C(=O)Nc2cccc3c2CCC(=O)N3)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is VCLJVTOXXAIRDE-YQKDECFUSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-2-37-22-15-11-20(12-16-22)23(19-9-13-21(14-10-19)29(30,31)32)5-3-8-27(35)33-25-6-4-7-26-24(25)17-18-28(36)34-26/h3-16H,2,17-18H2,1H3,(H,33,35)(H,34,36)/b8-3+,23-5+.
What are the key properties of (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 506.52 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-ethoxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87612627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).