ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate

C17H20O4 — CID 69184056

IUPACethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\C1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-2-21-17(19)15(12-13-8-10-20-11-9-13)16(18)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3/b15-12-
InChIKeyVXFYENYOXINHBL-QINSGFPZSA-N
MW288.34 g/mol
LogP2.79
Rot. Bonds5

About ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate

ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate (PubChem CID 69184056) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate
PubChem CID69184056
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Nameethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C\C1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H20O4/c1-2-21-17(19)15(12-13-8-10-20-11-9-13)16(18)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3/b15-12-
InChIKeyVXFYENYOXINHBL-QINSGFPZSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-2-benzoyl-4-bromopent-2-enoate
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ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
ethyl (Z)-2-benzoyl-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 69186423
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate (CID 69184056) is ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate is CCOC(=O)/C(=C\C1CCOCC1)C(=O)c1ccccc1.
What is the InChIKey of ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate?
The InChIKey is VXFYENYOXINHBL-QINSGFPZSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-21-17(19)15(12-13-8-10-20-11-9-13)16(18)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3/b15-12-.
What are the key properties of ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate?
ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-benzoyl-3-(oxan-4-yl)prop-2-enoate is sourced from PubChem (CID 69184056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).