(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide

C28H30N2O5 — CID 42942947

IUPAC(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC2CCCc3[nH]c(=O)ccc32)ccc1OCCOc1ccccc1
InChIInChI=1S/C28H30N2O5/c1-2-33-26-19-20(11-14-25(26)35-18-17-34-21-7-4-3-5-8-21)12-15-27(31)29-23-9-6-10-24-22(23)13-16-28(32)30-24/h3-5,7-8,11-16,19,23H,2,6,9-10,17-18H2,1H3,(H,29,31)(H,30,32)/b15-12+
InChIKeyCOMNJQYMJXURMB-NTCAYCPXSA-N
MW474.56 g/mol
LogP4.44
Rot. Bonds10

About (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide

(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide (PubChem CID 42942947) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide
PubChem CID42942947
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)NC2CCCc3[nH]c(=O)ccc32)ccc1OCCOc1ccccc1
InChIInChI=1S/C28H30N2O5/c1-2-33-26-19-20(11-14-25(26)35-18-17-34-21-7-4-3-5-8-21)12-15-27(31)29-23-9-6-10-24-22(23)13-16-28(32)30-24/h3-5,7-8,11-16,19,23H,2,6,9-10,17-18H2,1H3,(H,29,31)(H,30,32)/b15-12+
InChIKeyCOMNJQYMJXURMB-NTCAYCPXSA-N
XLogP4.44
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.44
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'}

Analyze (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide (CID 42942947) is (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)NC2CCCc3[nH]c(=O)ccc32)ccc1OCCOc1ccccc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide?
The InChIKey is COMNJQYMJXURMB-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-2-33-26-19-20(11-14-25(26)35-18-17-34-21-7-4-3-5-8-21)12-15-27(31)29-23-9-6-10-24-22(23)13-16-28(32)30-24/h3-5,7-8,11-16,19,23H,2,6,9-10,17-18H2,1H3,(H,29,31)(H,30,32)/b15-12+.
What are the key properties of (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide?
(E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide has a molecular weight of 474.56 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl)prop-2-enamide is sourced from PubChem (CID 42942947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).