2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate

C20H22O3 — CID 142743805

IUPAC2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
SMILESC=C(CCOc1ccccc1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C20H22O3/c1-16(14-15-22-18-12-8-5-9-13-18)19(21)23-20(2,3)17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3
InChIKeyQCBJQSIVWTXMGS-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.49
Rot. Bonds7

About 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate

2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate (PubChem CID 142743805) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
PubChem CID142743805
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate
SMILESC=C(CCOc1ccccc1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C20H22O3/c1-16(14-15-22-18-12-8-5-9-13-18)19(21)23-20(2,3)17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3
InChIKeyQCBJQSIVWTXMGS-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.49
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 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate?
The IUPAC name of 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate (CID 142743805) is 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate?
The canonical SMILES for 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate is C=C(CCOc1ccccc1)C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate?
The InChIKey is QCBJQSIVWTXMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-16(14-15-22-18-12-8-5-9-13-18)19(21)23-20(2,3)17-10-6-4-7-11-17/h4-13H,1,14-15H2,2-3H3.
What are the key properties of 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate?
2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate has a molecular weight of 310.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-methylidene-4-phenoxybutanoate is sourced from PubChem (CID 142743805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).