ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate

C14H16O3 — CID 118096619

IUPACethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C=CCC(C)O2
InChIInChI=1S/C14H16O3/c1-3-16-14(15)12-7-8-13-11(9-12)6-4-5-10(2)17-13/h4,6-10H,3,5H2,1-2H3
InChIKeyGUXUXTZWUHVFRR-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.05
Rot. Bonds2

About ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate

ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate (PubChem CID 118096619) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
PubChem CID118096619
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Nameethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C=CCC(C)O2
InChIInChI=1S/C14H16O3/c1-3-16-14(15)12-7-8-13-11(9-12)6-4-5-10(2)17-13/h4,6-10H,3,5H2,1-2H3
InChIKeyGUXUXTZWUHVFRR-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-chloro-2,3-dihydro-1-benzoxepine-2-carboxylate
CID 23567154
ethyl 1-methyl-2H-quinoline-6-carboxylate
CID 57350988
ethyl 2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 55017028
ethyl 4H-chromene-7-carboxylate
CID 69083368
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate
CID 12873422
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
ethyl 2-methyl-2,3-dihydrofuran-5-carboxylate;methanol
CID 176996283
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 1,2,2a,7b-tetrahydro-[1]benzofuro[3,2-b]azete-5-carboxylate
CID 122462245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The IUPAC name of ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate (CID 118096619) is ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The canonical SMILES for ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate is CCOC(=O)c1ccc2c(c1)C=CCC(C)O2.
What is the InChIKey of ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The InChIKey is GUXUXTZWUHVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-16-14(15)12-7-8-13-11(9-12)6-4-5-10(2)17-13/h4,6-10H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate is sourced from PubChem (CID 118096619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).