ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate

C15H16O3 — CID 135041747

IUPACethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)OCC=CC2
InChIInChI=1S/C15H16O3/c1-2-17-15(16)9-7-12-6-8-13-5-3-4-10-18-14(13)11-12/h3-4,6-9,11H,2,5,10H2,1H3/b9-7+
InChIKeyPYBHJQIUKIAANB-VQHVLOKHSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds3

About ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate

ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate (PubChem CID 135041747) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate
PubChem CID135041747
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc2c(c1)OCC=CC2
InChIInChI=1S/C15H16O3/c1-2-17-15(16)9-7-12-6-8-13-5-3-4-10-18-14(13)11-12/h3-4,6-9,11H,2,5,10H2,1H3/b9-7+
InChIKeyPYBHJQIUKIAANB-VQHVLOKHSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
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CID 67782323
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-methyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2H-1-benzofuran-6-yl]prop-2-enoate
CID 54110737
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl 3-(1,3-dioxoisoindol-5-yl)prop-2-enoate
CID 169480926
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622002
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoate
CID 86725225
ethyl 3-(7-fluoro-9,10-dihydrophenanthren-2-yl)prop-2-enoate
CID 54234505

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate (CID 135041747) is ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(c1)OCC=CC2.
What is the InChIKey of ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate?
The InChIKey is PYBHJQIUKIAANB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16O3/c1-2-17-15(16)9-7-12-6-8-13-5-3-4-10-18-14(13)11-12/h3-4,6-9,11H,2,5,10H2,1H3/b9-7+.
What are the key properties of ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate?
ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,5-dihydro-1-benzoxepin-8-yl)prop-2-enoate is sourced from PubChem (CID 135041747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).