ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate

C26H28O5 — CID 23658341

IUPACethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C26H28O5/c1-3-28-25(27)17-20-13-15-26(16-14-20)29-18-24(30-31-26)19(2)21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,17,24H,2-3,13-16,18H2,1H3/b20-17-
InChIKeyKHHMYEXDSKGWPP-JZJYNLBNSA-N
MW420.51 g/mol
LogP5.47
Rot. Bonds5

About ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate

ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (PubChem CID 23658341) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
PubChem CID23658341
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Nameethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C26H28O5/c1-3-28-25(27)17-20-13-15-26(16-14-20)29-18-24(30-31-26)19(2)21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,17,24H,2-3,13-16,18H2,1H3/b20-17-
InChIKeyKHHMYEXDSKGWPP-JZJYNLBNSA-N
XLogP5.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (CID 23658341) is ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is C=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The InChIKey is KHHMYEXDSKGWPP-JZJYNLBNSA-N. The full InChI is InChI=1S/C26H28O5/c1-3-28-25(27)17-20-13-15-26(16-14-20)29-18-24(30-31-26)19(2)21-9-11-23(12-10-21)22-7-5-4-6-8-22/h4-12,17,24H,2-3,13-16,18H2,1H3/b20-17-.
What are the key properties of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate has a molecular weight of 420.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is sourced from PubChem (CID 23658341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).