ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C17H16O4 — CID 13456007

IUPACethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(O)c1ccccc1CO2
InChIInChI=1S/C17H16O4/c1-2-20-17(19)11-7-8-15-14(9-11)16(18)13-6-4-3-5-12(13)10-21-15/h3-9,16,18H,2,10H2,1H3
InChIKeyIITWQFJDRIYFCB-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.84
Rot. Bonds2

About ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 13456007) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID13456007
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Nameethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(O)c1ccccc1CO2
InChIInChI=1S/C17H16O4/c1-2-20-17(19)11-7-8-15-14(9-11)16(18)13-6-4-3-5-12(13)10-21-15/h3-9,16,18H,2,10H2,1H3
InChIKeyIITWQFJDRIYFCB-UHFFFAOYSA-N
XLogP2.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-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 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 13456007) is ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is CCOC(=O)c1ccc2c(c1)C(O)c1ccccc1CO2.
What is the InChIKey of ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is IITWQFJDRIYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-2-20-17(19)11-7-8-15-14(9-11)16(18)13-6-4-3-5-12(13)10-21-15/h3-9,16,18H,2,10H2,1H3.
What are the key properties of ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 13456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).