[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C24H25NO5 — CID 8952946

IUPAC[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H25NO5/c1-15(17-7-6-16-4-2-3-5-18(16)10-17)25-23(27)14-30-24(28)11-19-13-29-22-12-20(26)8-9-21(19)22/h6-10,12-13,15,26H,2-5,11,14H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyLKGQDOCHAOTSLK-HNNXBMFYSA-N
MW407.47 g/mol
LogP3.98
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8952946) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8952946
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H25NO5/c1-15(17-7-6-16-4-2-3-5-18(16)10-17)25-23(27)14-30-24(28)11-19-13-29-22-12-20(26)8-9-21(19)22/h6-10,12-13,15,26H,2-5,11,14H2,1H3,(H,25,27)/t15-/m0/s1
InChIKeyLKGQDOCHAOTSLK-HNNXBMFYSA-N
XLogP3.98
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456943
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(1H-indol-3-yl)acetate
CID 8865803
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 4-oxochromene-2-carboxylate
CID 8867757
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456977
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55386292
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741042
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414866
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414871
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415531
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8952946) is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is LKGQDOCHAOTSLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-15(17-7-6-16-4-2-3-5-18(16)10-17)25-23(27)14-30-24(28)11-19-13-29-22-12-20(26)8-9-21(19)22/h6-10,12-13,15,26H,2-5,11,14H2,1H3,(H,25,27)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 407.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8952946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).