ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene

C17H20O3 — CID 174846165

IUPACethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1O2.CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H12O2.C6H8O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-6-4-3-5(1)7-6/h3-9H,2H2,1H3;1-2,5-6H,3-4H2
InChIKeyNCTAMGINROFLAX-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.37
Rot. Bonds3

About ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene

ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 174846165) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Nameethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID174846165
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Nameethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
SMILESC1=CC2CCC1O2.CCOC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H12O2.C6H8O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-6-4-3-5(1)7-6/h3-9H,2H2,1H3;1-2,5-6H,3-4H2
InChIKeyNCTAMGINROFLAX-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.37
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 acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
benzyl 3-phenylprop-2-enoate;2,5-dimethoxyoxolane
CID 70005636
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (E)-3-phenylprop-2-enoate
CID 25172089
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
CID 174740331
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene (CID 174846165) is ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene is C1=CC2CCC1O2.CCOC(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is NCTAMGINROFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C6H8O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;1-2-6-4-3-5(1)7-6/h3-9H,2H2,1H3;1-2,5-6H,3-4H2.
What are the key properties of ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene?
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 272.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 174846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).