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

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Related Compounds

methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10338847
prop-2-enyl 9-hydroxy-9H-xanthene-2-carboxylate
CID 70598592
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
ethyl (4R)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131453559
methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10339495
butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
CID 19088598
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
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
ethyl 4-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidine-1-carboxylate
CID 143065861

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).