methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate

C20H19NO3 — CID 77078190

IUPACmethyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C20H19NO3/c1-24-20(23)13-12-19(22)21-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)21/h2-11H,12-14H2,1H3/b11-10-
InChIKeyFMRAIORSWRUSMC-KHPPLWFESA-N
MW321.38 g/mol
LogP3.66
Rot. Bonds3

About methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate

methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate (PubChem CID 77078190) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate
PubChem CID77078190
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
InChIInChI=1S/C20H19NO3/c1-24-20(23)13-12-19(22)21-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)21/h2-11H,12-14H2,1H3/b11-10-
InChIKeyFMRAIORSWRUSMC-KHPPLWFESA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-(2,3-Dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2927147
methyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 667795
Methyl 1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2902946
ethyl 4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutanoate
CID 2140509
Carboxyfentanyl
CID 23635044
1-(2-Isopropylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 647180
Methyl 3-(naphthalen-1-ylcarbamoyl)propanoate
CID 2264287
1-(11,12-dihydro-6H-dibenzo[b,f]azocin-5-yl)-ethanone
CID 44409218
Methyl 4-({2-[(4-methoxy-4-oxobutanoyl)anilino]ethyl}anilino)-4-oxobutanoate
CID 2858219
DBCO-NHS Ester
CID 77078178
11,12-Didehydro-gamma-oxodibenz[b,f]azocine-5(6H)-butanoic acid
CID 91757805
N-(2,3-dimethylphenyl)-N-(2-methylbenzyl)acetamide
CID 975091

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate (CID 77078190) is methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.
What is the InChIKey of methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate?
The InChIKey is FMRAIORSWRUSMC-KHPPLWFESA-N. The full InChI is InChI=1S/C20H19NO3/c1-24-20(23)13-12-19(22)21-14-17-8-3-2-6-15(17)10-11-16-7-4-5-9-18(16)21/h2-11H,12-14H2,1H3/b11-10-.
What are the key properties of methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate?
methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate has a molecular weight of 321.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoate is sourced from PubChem (CID 77078190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).