[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

C26H25NO5 — CID 46531241

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C26H25NO5/c1-30-21-12-14-22(15-13-21)31-17-16-26(29)32-18-25(28)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15H,10-11,16-18H2,1H3
InChIKeyBGSMPRHCKQTCHT-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.47
Rot. Bonds7

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (PubChem CID 46531241) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
PubChem CID46531241
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIInChI=1S/C26H25NO5/c1-30-21-12-14-22(15-13-21)31-17-16-26(29)32-18-25(28)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15H,10-11,16-18H2,1H3
InChIKeyBGSMPRHCKQTCHT-UHFFFAOYSA-N
XLogP4.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate with MolForge

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Related Compounds

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methoxyphenyl)ethanone
CID 744395
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 36502951
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841528
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24653007
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55547413
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2381043
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2375807
5,6-dihydrobenzo[b][1]benzazepin-11-yl-[4-[3-(dimethylamino)propoxy]phenyl]methanone
CID 162672250
1-(2,3-dihydroindol-1-yl)-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 109005214

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (CID 46531241) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is COc1ccc(OCCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)cc1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The InChIKey is BGSMPRHCKQTCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-30-21-12-14-22(15-13-21)31-17-16-26(29)32-18-25(28)27-23-8-4-2-6-19(23)10-11-20-7-3-5-9-24(20)27/h2-9,12-15H,10-11,16-18H2,1H3.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate has a molecular weight of 431.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 46531241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).