methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate

C17H16O3 — CID 118654720

IUPACmethyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1ccc(C)cc1CCO2
InChIInChI=1S/C17H16O3/c1-11-3-5-14-12(9-11)7-8-20-16-6-4-13(10-15(14)16)17(18)19-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyAZOJDIORRPHWSZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.38
Rot. Bonds1

About methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate

methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate (PubChem CID 118654720) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
PubChem CID118654720
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namemethyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1ccc(C)cc1CCO2
InChIInChI=1S/C17H16O3/c1-11-3-5-14-12(9-11)7-8-20-16-6-4-13(10-15(14)16)17(18)19-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyAZOJDIORRPHWSZ-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
methyl 11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118619150
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 58406511
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357
methyl 9-hydroxy-6-methylidene-7H-benzo[d][1]benzoxepine-2-carboxylate
CID 163948539
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate (CID 118654720) is methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)-c1ccc(C)cc1CCO2.
What is the InChIKey of methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
The InChIKey is AZOJDIORRPHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-3-5-14-12(9-11)7-8-20-16-6-4-13(10-15(14)16)17(18)19-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate?
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 118654720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).