methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate

C21H24O6S — CID 118619150

IUPACmethyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1c(C)cc(OCCCS(C)(=O)=O)cc1CCO2
InChIInChI=1S/C21H24O6S/c1-14-11-17(26-8-4-10-28(3,23)24)12-15-7-9-27-19-6-5-16(21(22)25-2)13-18(19)20(14)15/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyVGFFAGXOTUGQPY-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.20
Rot. Bonds6

About methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate

methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate (PubChem CID 118619150) has the molecular formula C21H24O6S and a molecular weight of 404.48 g/mol. Its IUPAC name is methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
PubChem CID118619150
Molecular FormulaC21H24O6S
Molecular Weight404.48 g/mol
Exact Mass404.13
IUPAC Namemethyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1c(C)cc(OCCCS(C)(=O)=O)cc1CCO2
InChIInChI=1S/C21H24O6S/c1-14-11-17(26-8-4-10-28(3,23)24)12-15-7-9-27-19-6-5-16(21(22)25-2)13-18(19)20(14)15/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyVGFFAGXOTUGQPY-UHFFFAOYSA-N
XLogP3.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-(3-ethylsulfonylpropoxy)-15-methyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118630012
methyl 3-[(3S)-6-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
CID 129107143
trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271872
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271778
2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 118644926
methyl 3-[(3S)-6-[[5-methyl-7-(3-methylsulfonylpropoxy)-9,10-dihydrophenanthren-1-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoate
CID 129107138
cyclopropyl 3-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-4-yl]methylamino]benzoate
CID 175139526
[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
CID 118619524
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol
CID 118619192
2-[(3S)-6-[[15-methyl-13-(3-methylsulfonylpropoxy)-6-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86270641

Frequently Asked Questions

What is the IUPAC name of methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate (CID 118619150) is methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)-c1c(C)cc(OCCCS(C)(=O)=O)cc1CCO2.
What is the InChIKey of methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The InChIKey is VGFFAGXOTUGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6S/c1-14-11-17(26-8-4-10-28(3,23)24)12-15-7-9-27-19-6-5-16(21(22)25-2)13-18(19)20(14)15/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 118619150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).