ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate

C18H25NO4 — CID 129243882

IUPACethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1CCOC2c3ccc(OC)cc3CCC21
InChIInChI=1S/C18H25NO4/c1-3-22-17(20)8-9-19-10-11-23-18-15-6-5-14(21-2)12-13(15)4-7-16(18)19/h5-6,12,16,18H,3-4,7-11H2,1-2H3
InChIKeyCHSOMUVXRRRJTR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.34
Rot. Bonds5

About ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate

ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate (PubChem CID 129243882) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
PubChem CID129243882
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1CCOC2c3ccc(OC)cc3CCC21
InChIInChI=1S/C18H25NO4/c1-3-22-17(20)8-9-19-10-11-23-18-15-6-5-14(21-2)12-13(15)4-7-16(18)19/h5-6,12,16,18H,3-4,7-11H2,1-2H3
InChIKeyCHSOMUVXRRRJTR-UHFFFAOYSA-N
XLogP2.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate with MolForge

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Related Compounds

ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
CID 129243923
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
CID 166315799
(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315805
(4aR,10bR)-4-ethyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-8-ol
CID 13293109
methyl (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxylate
CID 44591564
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315798
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate?
The IUPAC name of ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate (CID 129243882) is ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate is CCOC(=O)CCN1CCOC2c3ccc(OC)cc3CCC21.
What is the InChIKey of ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate?
The InChIKey is CHSOMUVXRRRJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-22-17(20)8-9-19-10-11-23-18-15-6-5-14(21-2)12-13(15)4-7-16(18)19/h5-6,12,16,18H,3-4,7-11H2,1-2H3.
What are the key properties of ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate?
ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate has a molecular weight of 319.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate is sourced from PubChem (CID 129243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).