ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate

C26H26O4 — CID 58689535

IUPACethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate
SMILESC=Cc1ccc(OC(=O)C(=C)C23CC2CC(C(=O)OCC)(c2ccccc2)C3)cc1
InChIInChI=1S/C26H26O4/c1-4-19-11-13-22(14-12-19)30-23(27)18(3)25-15-21(25)16-26(17-25,24(28)29-5-2)20-9-7-6-8-10-20/h4,6-14,21H,1,3,5,15-17H2,2H3
InChIKeyVVZUPTMUFSGLKC-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.09
Rot. Bonds7

About ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate

ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 58689535) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate
PubChem CID58689535
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Nameethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate
SMILESC=Cc1ccc(OC(=O)C(=C)C23CC2CC(C(=O)OCC)(c2ccccc2)C3)cc1
InChIInChI=1S/C26H26O4/c1-4-19-11-13-22(14-12-19)30-23(27)18(3)25-15-21(25)16-26(17-25,24(28)29-5-2)20-9-7-6-8-10-20/h4,6-14,21H,1,3,5,15-17H2,2H3
InChIKeyVVZUPTMUFSGLKC-UHFFFAOYSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate (CID 58689535) is ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate is C=Cc1ccc(OC(=O)C(=C)C23CC2CC(C(=O)OCC)(c2ccccc2)C3)cc1.
What is the InChIKey of ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VVZUPTMUFSGLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-4-19-11-13-22(14-12-19)30-23(27)18(3)25-15-21(25)16-26(17-25,24(28)29-5-2)20-9-7-6-8-10-20/h4,6-14,21H,1,3,5,15-17H2,2H3.
What are the key properties of ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate?
ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 58689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).