(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one

C21H20O2 — CID 145023542

IUPAC(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESCCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1
InChIInChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+
InChIKeyLDIKPJLQZNZNKE-ACCUITESSA-N
MW304.39 g/mol
LogP5.06
Rot. Bonds5

About (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 145023542) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID145023542
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESCCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1
InChIInChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+
InChIKeyLDIKPJLQZNZNKE-ACCUITESSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one 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)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one (CID 145023542) is (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one is CCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1.
What is the InChIKey of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is LDIKPJLQZNZNKE-ACCUITESSA-N. The full InChI is InChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+.
What are the key properties of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 145023542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).