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

C26H32ClNO4 — CID 129243923

IUPACethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
SMILESCCOC(=O)CCN1CCOC2c3ccc(OCc4c(Cl)cccc4CC)cc3CCC21
InChIInChI=1S/C26H32ClNO4/c1-3-18-6-5-7-23(27)22(18)17-32-20-9-10-21-19(16-20)8-11-24-26(21)31-15-14-28(24)13-12-25(29)30-4-2/h5-7,9-10,16,24,26H,3-4,8,11-15,17H2,1-2H3
InChIKeyIXLOMHBIIUQUAX-UHFFFAOYSA-N
MW458.00 g/mol
LogP5.12
Rot. Bonds8

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

ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate (PubChem CID 129243923) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
PubChem CID129243923
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Nameethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
SMILESCCOC(=O)CCN1CCOC2c3ccc(OCc4c(Cl)cccc4CC)cc3CCC21
InChIInChI=1S/C26H32ClNO4/c1-3-18-6-5-7-23(27)22(18)17-32-20-9-10-21-19(16-20)8-11-24-26(21)31-15-14-28(24)13-12-25(29)30-4-2/h5-7,9-10,16,24,26H,3-4,8,11-15,17H2,1-2H3
InChIKeyIXLOMHBIIUQUAX-UHFFFAOYSA-N
XLogP5.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.00
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Related Compounds

ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
(4aR,10bR)-4-ethyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-8-ol
CID 13293109
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
CID 166312371
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
2-[[7-[(2-chloro-6-ethylphenyl)methoxy]-3,4-dihydro-2H-chromen-3-yl]oxy]acetic acid
CID 129243674
1-[[[6-[(2-chloro-6-ethylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
CID 129243660
4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol
CID 10060538
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-methylphenyl]morpholin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 67032548
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
3-[2-[4-[(2,6-dichlorophenyl)methoxy]-2-fluorophenyl]morpholin-4-yl]propanoic acid;hydrochloride
CID 67032572
ethyl 2-[[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]acetate
CID 107683229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate?
The IUPAC name of ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate (CID 129243923) is ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate is CCOC(=O)CCN1CCOC2c3ccc(OCc4c(Cl)cccc4CC)cc3CCC21.
What is the InChIKey of ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate?
The InChIKey is IXLOMHBIIUQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO4/c1-3-18-6-5-7-23(27)22(18)17-32-20-9-10-21-19(16-20)8-11-24-26(21)31-15-14-28(24)13-12-25(29)30-4-2/h5-7,9-10,16,24,26H,3-4,8,11-15,17H2,1-2H3.
What are the key properties of ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate?
ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate has a molecular weight of 458.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate is sourced from PubChem (CID 129243923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).