2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate

C21H18O6-2 — CID 22289588

IUPAC2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)Oc1cccc(C)c1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H20O6/c1-14-7-6-10-17(11-14)27-18(22)13-21(20(25)26,15(2)19(23)24)12-16-8-4-3-5-9-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyDQDYUJQVXVGNMM-UHFFFAOYSA-L
MW366.37 g/mol
LogP0.58
Rot. Bonds8

About 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate

2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate (PubChem CID 22289588) has the molecular formula C21H18O6-2 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate.

Molecular Properties

Compound Name2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
PubChem CID22289588
Molecular FormulaC21H18O6-2
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)Oc1cccc(C)c1)(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H20O6/c1-14-7-6-10-17(11-14)27-18(22)13-21(20(25)26,15(2)19(23)24)12-16-8-4-3-5-9-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2
InChIKeyDQDYUJQVXVGNMM-UHFFFAOYSA-L
XLogP0.58
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
CID 22289331
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
bis(3-methylphenyl) pentanedioate
CID 70246036
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
bis[1-(3-methylphenoxy)-1-oxo-3-phenylpropan-2-yl] 2-methylidenebutanedioate
CID 141044785
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471
3-methylidene-2-(4-methylphenyl)-2-(2-oxo-3-phenylpropyl)butanedioate
CID 22289225
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate?
The IUPAC name of 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate (CID 22289588) is 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate.
What is the SMILES notation for 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate?
The canonical SMILES for 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate is C=C(C(=O)[O-])C(CC(=O)Oc1cccc(C)c1)(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate?
The InChIKey is DQDYUJQVXVGNMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H20O6/c1-14-7-6-10-17(11-14)27-18(22)13-21(20(25)26,15(2)19(23)24)12-16-8-4-3-5-9-16/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/p-2.
What are the key properties of 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate?
2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate has a molecular weight of 366.37 g/mol, XLogP of 0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methylidene-2-[2-(3-methylphenoxy)-2-oxoethyl]butanedioate is sourced from PubChem (CID 22289588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).