(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide

C34H41N3O4 — CID 166924619

IUPAC(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide
SMILESCCC/N=C/N/C=C/c1ccc(NC(=O)/C=C/c2cc(-c3ccc(OCCOCCC)cc3)ccc2OCC)cc1
InChIInChI=1S/C34H41N3O4/c1-4-20-35-26-36-21-19-27-7-13-31(14-8-27)37-34(38)18-12-30-25-29(11-17-33(30)40-6-3)28-9-15-32(16-10-28)41-24-23-39-22-5-2/h7-19,21,25-26H,4-6,20,22-24H2,1-3H3,(H,35,36)(H,37,38)/b18-12+,21-19+
InChIKeyGRDLRWAGWZURFS-ZPGLHWHJSA-N
MW555.72 g/mol
LogP7.21
Rot. Bonds17

About (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide

(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide (PubChem CID 166924619) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide
PubChem CID166924619
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide
SMILESCCC/N=C/N/C=C/c1ccc(NC(=O)/C=C/c2cc(-c3ccc(OCCOCCC)cc3)ccc2OCC)cc1
InChIInChI=1S/C34H41N3O4/c1-4-20-35-26-36-21-19-27-7-13-31(14-8-27)37-34(38)18-12-30-25-29(11-17-33(30)40-6-3)28-9-15-32(16-10-28)41-24-23-39-22-5-2/h7-19,21,25-26H,4-6,20,22-24H2,1-3H3,(H,35,36)(H,37,38)/b18-12+,21-19+
InChIKeyGRDLRWAGWZURFS-ZPGLHWHJSA-N
XLogP7.21
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247229
1-ethoxy-2-[(E)-prop-1-enyl]-4-[4-(2-propoxyethoxy)phenyl]benzene
CID 146247123
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246996
(E)-N-[4-(cyanomethoxy)phenyl]-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 30873472
(E)-3-(4-ethoxyphenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 32519046
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
(E)-N-[3-(2-ethoxyethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227161

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide (CID 166924619) is (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide is CCC/N=C/N/C=C/c1ccc(NC(=O)/C=C/c2cc(-c3ccc(OCCOCCC)cc3)ccc2OCC)cc1.
What is the InChIKey of (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide?
The InChIKey is GRDLRWAGWZURFS-ZPGLHWHJSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-4-20-35-26-36-21-19-27-7-13-31(14-8-27)37-34(38)18-12-30-25-29(11-17-33(30)40-6-3)28-9-15-32(16-10-28)41-24-23-39-22-5-2/h7-19,21,25-26H,4-6,20,22-24H2,1-3H3,(H,35,36)(H,37,38)/b18-12+,21-19+.
What are the key properties of (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide?
(E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide has a molecular weight of 555.72 g/mol, XLogP of 7.21, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(E)-2-(propyliminomethylamino)ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).