ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate

C14H18O3 — CID 165145663

IUPACethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
SMILESCCOC(=O)CC1CCOCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-14(15)9-11-7-8-16-10-12-5-3-4-6-13(11)12/h3-6,11H,2,7-10H2,1H3
InChIKeyUTXZCSRHDZMTMN-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.64
Rot. Bonds3

About ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate

ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate (PubChem CID 165145663) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
PubChem CID165145663
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
SMILESCCOC(=O)CC1CCOCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-14(15)9-11-7-8-16-10-12-5-3-4-6-13(11)12/h3-6,11H,2,7-10H2,1H3
InChIKeyUTXZCSRHDZMTMN-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(1R,3S)-3-amino-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 129387633
1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride
CID 165145940
ethyl 2-(2,3-dihydro-1H-inden-1-yl)acetate;ethyl (E)-2-(2,3-dihydro-1H-inden-1-yl)-3-hydroxyprop-2-enoate
CID 161281738
ethyl 2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 58565948
ethyl 2-(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 143248362
ethyl 2-(4-chloro-2,3-dihydro-1H-inden-1-yl)acetate
CID 23549532
ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 86641632
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292
ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 139496841
ethyl 2-(2-methylidene-3,4-dihydrochromen-3-yl)acetate
CID 102283296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate?
The IUPAC name of ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate (CID 165145663) is ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate?
The canonical SMILES for ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate is CCOC(=O)CC1CCOCc2ccccc21.
What is the InChIKey of ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate?
The InChIKey is UTXZCSRHDZMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-17-14(15)9-11-7-8-16-10-12-5-3-4-6-13(11)12/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate?
ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate has a molecular weight of 234.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate is sourced from PubChem (CID 165145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).