ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate

C24H30N2O6 — CID 67151499

IUPACethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C24H30N2O6/c1-3-31-24(29)16-26-14-18-6-4-5-7-22(18)25(13-12-23(26)28)15-19(27)17-32-21-10-8-20(30-2)9-11-21/h4-11,19,27H,3,12-17H2,1-2H3
InChIKeyGBBWOWQNVJGBHM-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.24
Rot. Bonds9

About ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate

ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate (PubChem CID 67151499) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
PubChem CID67151499
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Nameethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
SMILESCCOC(=O)CN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O
InChIInChI=1S/C24H30N2O6/c1-3-31-24(29)16-26-14-18-6-4-5-7-22(18)25(13-12-23(26)28)15-19(27)17-32-21-10-8-20(30-2)9-11-21/h4-11,19,27H,3,12-17H2,1-2H3
InChIKeyGBBWOWQNVJGBHM-UHFFFAOYSA-N
XLogP2.24
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate with MolForge

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Related Compounds

1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
ethyl 2-[1-(2-hydroxypropyl)-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 70655786
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;hydrochloride
CID 138959492
5-cyclopentyl-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134787075
1-(2,3-dihydroindol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 3350158
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-[(E)-3-phenylprop-2-enyl]-2,3,6,7-tetrahydro-1,5-benzodiazonin-4-one
CID 134787018
8-fluoro-1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786761
5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656620
1-(2,3-dihydroindol-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 138959489
(2S)-1-(2,3-dihydroindol-1-yl)-3-[4-[4-[(2S)-3-(2,3-dihydroindol-1-yl)-2-hydroxypropoxy]phenyl]sulfonylphenoxy]propan-2-ol
CID 100822983
1-(2,3-dihydroindol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 19133022
5-cyclopropyl-1-[(2S)-3-(3-fluorophenoxy)-2-hydroxypropyl]-8-methoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 52939504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate (CID 67151499) is ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate is CCOC(=O)CN1Cc2ccccc2N(CC(O)COc2ccc(OC)cc2)CCC1=O.
What is the InChIKey of ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
The InChIKey is GBBWOWQNVJGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-3-31-24(29)16-26-14-18-6-4-5-7-22(18)25(13-12-23(26)28)15-19(27)17-32-21-10-8-20(30-2)9-11-21/h4-11,19,27H,3,12-17H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate?
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate has a molecular weight of 442.51 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate is sourced from PubChem (CID 67151499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).