ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate

C15H18O3 — CID 11572326

IUPACethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(CC)cc2COC1
InChIInChI=1S/C15H18O3/c1-3-11-5-6-12-8-14(15(16)18-4-2)10-17-9-13(12)7-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAUJVZOCEHIBGNX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.73
Rot. Bonds3

About ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate

ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate (PubChem CID 11572326) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate
PubChem CID11572326
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Nameethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccc(CC)cc2COC1
InChIInChI=1S/C15H18O3/c1-3-11-5-6-12-8-14(15(16)18-4-2)10-17-9-13(12)7-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAUJVZOCEHIBGNX-UHFFFAOYSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate (CID 11572326) is ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2ccc(CC)cc2COC1.
What is the InChIKey of ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate?
The InChIKey is AUJVZOCEHIBGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-11-5-6-12-8-14(15(16)18-4-2)10-17-9-13(12)7-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate?
ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethyl-1,3-dihydro-2-benzoxepine-4-carboxylate is sourced from PubChem (CID 11572326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).