ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate

C18H18O3 — CID 13134780

IUPACethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCc1ccccc1O2
InChIInChI=1S/C18H18O3/c1-2-20-18(19)12-13-7-10-17-15(11-13)9-8-14-5-3-4-6-16(14)21-17/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyZVKHERKJKQIHHO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.68
Rot. Bonds3

About ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate

ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate (PubChem CID 13134780) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
PubChem CID13134780
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Nameethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CCc1ccccc1O2
InChIInChI=1S/C18H18O3/c1-2-20-18(19)12-13-7-10-17-15(11-13)9-8-14-5-3-4-6-16(14)21-17/h3-7,10-11H,2,8-9,12H2,1H3
InChIKeyZVKHERKJKQIHHO-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,4-dihydro-2H-chromen-7-yl)acetate
CID 105475566
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
ethyl 2-phenylacetate
CID 7590
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
ethyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 139635533
ethyl 2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 20627933
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid
CID 70535854
ethyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate;hydrochloride
CID 139635532
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
ethyl 2-(11-oxo-5,6-dihydrobenzo[c][1]benzazepin-2-yl)acetate
CID 23333604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate?
The IUPAC name of ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate (CID 13134780) is ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CCc1ccccc1O2.
What is the InChIKey of ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate?
The InChIKey is ZVKHERKJKQIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-20-18(19)12-13-7-10-17-15(11-13)9-8-14-5-3-4-6-16(14)21-17/h3-7,10-11H,2,8-9,12H2,1H3.
What are the key properties of ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate?
ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate has a molecular weight of 282.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate is sourced from PubChem (CID 13134780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).