ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate

C23H39NO5 — CID 140524745

IUPACethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate
SMILESCCOC(=O)C(=CC1CCC(OCCN2CCOC3CCCCC32)CC1)OCC
InChIInChI=1S/C23H39NO5/c1-3-26-22(23(25)27-4-2)17-18-9-11-19(12-10-18)28-15-13-24-14-16-29-21-8-6-5-7-20(21)24/h17-21H,3-16H2,1-2H3
InChIKeyUCNNACXANLUBHM-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.69
Rot. Bonds9

About ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate

ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate (PubChem CID 140524745) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate
PubChem CID140524745
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Nameethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate
SMILESCCOC(=O)C(=CC1CCC(OCCN2CCOC3CCCCC32)CC1)OCC
InChIInChI=1S/C23H39NO5/c1-3-26-22(23(25)27-4-2)17-18-9-11-19(12-10-18)28-15-13-24-14-16-29-21-8-6-5-7-20(21)24/h17-21H,3-16H2,1-2H3
InChIKeyUCNNACXANLUBHM-UHFFFAOYSA-N
XLogP3.69
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate 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 ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate?
The IUPAC name of ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate (CID 140524745) is ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate is CCOC(=O)C(=CC1CCC(OCCN2CCOC3CCCCC32)CC1)OCC.
What is the InChIKey of ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate?
The InChIKey is UCNNACXANLUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO5/c1-3-26-22(23(25)27-4-2)17-18-9-11-19(12-10-18)28-15-13-24-14-16-29-21-8-6-5-7-20(21)24/h17-21H,3-16H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate?
ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate has a molecular weight of 409.57 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethoxy]cyclohexyl]-2-ethoxyprop-2-enoate is sourced from PubChem (CID 140524745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).