ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate

C14H14O4 — CID 86057644

IUPACethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate
SMILESCCOC(=O)C1=COc2cc(C)ccc2C(O)=C1
InChIInChI=1S/C14H14O4/c1-3-17-14(16)10-7-12(15)11-5-4-9(2)6-13(11)18-8-10/h4-8,15H,3H2,1-2H3
InChIKeyHOACCURHHXZMAU-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.73
Rot. Bonds2

About ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate

ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate (PubChem CID 86057644) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate
PubChem CID86057644
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Nameethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate
SMILESCCOC(=O)C1=COc2cc(C)ccc2C(O)=C1
InChIInChI=1S/C14H14O4/c1-3-17-14(16)10-7-12(15)11-5-4-9(2)6-13(11)18-8-10/h4-8,15H,3H2,1-2H3
InChIKeyHOACCURHHXZMAU-UHFFFAOYSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate (CID 86057644) is ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate is CCOC(=O)C1=COc2cc(C)ccc2C(O)=C1.
What is the InChIKey of ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate?
The InChIKey is HOACCURHHXZMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-17-14(16)10-7-12(15)11-5-4-9(2)6-13(11)18-8-10/h4-8,15H,3H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate?
ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-8-methyl-1-benzoxepine-3-carboxylate is sourced from PubChem (CID 86057644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).