[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate

C21H20O5 — CID 44561761

IUPAC[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C21H20O5/c1-15-7-9-17(10-8-15)19(23)25-14-21(13-22)12-18(20(24)26-21)11-16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b18-11-
InChIKeyYFITZGXNIVJWJK-WQRHYEAKSA-N
MW352.39 g/mol
LogP2.91
Rot. Bonds5

About [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate

[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 44561761) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate
PubChem CID44561761
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C21H20O5/c1-15-7-9-17(10-8-15)19(23)25-14-21(13-22)12-18(20(24)26-21)11-16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b18-11-
InChIKeyYFITZGXNIVJWJK-WQRHYEAKSA-N
XLogP2.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Bis(2-hydroxyethyl) terephthalate
CID 13739
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
Hoffer's chlorosugar
CID 98571
Ditoluoyltartaric acid, (+)-
CID 263211
(+)-Zeylenol
CID 14283260
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
1,6-Di-O-benzoylhexitol
CID 23653
4-((2-Hydroxyethoxy)carbonyl)benzoic acid
CID 174073
[R(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid
CID 97036
(-)-Di-p-toluoyl-L-tartaric acid
CID 3037000

Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate (CID 44561761) is [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2(CO)C/C(=C/c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is YFITZGXNIVJWJK-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20O5/c1-15-7-9-17(10-8-15)19(23)25-14-21(13-22)12-18(20(24)26-21)11-16-5-3-2-4-6-16/h2-11,22H,12-14H2,1H3/b18-11-.
What are the key properties of [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate?
[(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 352.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 44561761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).