ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate

C20H22O3 — CID 101151275

IUPACethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate
SMILESC=C(C(=O)OCC)C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-3-22-20(21)16(2)19(14-17-10-6-4-7-11-17)23-15-18-12-8-5-9-13-18/h4-13,19H,2-3,14-15H2,1H3
InChIKeyIERILJSYHTWFDI-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate

ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate (PubChem CID 101151275) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate
PubChem CID101151275
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Nameethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate
SMILESC=C(C(=O)OCC)C(Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H22O3/c1-3-22-20(21)16(2)19(14-17-10-6-4-7-11-17)23-15-18-12-8-5-9-13-18/h4-13,19H,2-3,14-15H2,1H3
InChIKeyIERILJSYHTWFDI-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate?
The IUPAC name of ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate (CID 101151275) is ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate.
What is the SMILES notation for ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate?
The canonical SMILES for ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate is C=C(C(=O)OCC)C(Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate?
The InChIKey is IERILJSYHTWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-22-20(21)16(2)19(14-17-10-6-4-7-11-17)23-15-18-12-8-5-9-13-18/h4-13,19H,2-3,14-15H2,1H3.
What are the key properties of ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate?
ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate has a molecular weight of 310.39 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-4-phenyl-3-phenylmethoxybutanoate is sourced from PubChem (CID 101151275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).