prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate

C23H26O5 — CID 142168800

IUPACprop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate
SMILESC=CCOC(=O)c1cccc(C(C)(C)C(=O)OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C23H26O5/c1-5-13-27-21(24)18-7-6-8-19(16-18)23(3,4)22(25)28-15-14-26-20-11-9-17(2)10-12-20/h5-12,16H,1,13-15H2,2-4H3
InChIKeyVIMKCADIPZUNSR-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.24
Rot. Bonds9

About prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate

prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate (PubChem CID 142168800) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate
PubChem CID142168800
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Nameprop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate
SMILESC=CCOC(=O)c1cccc(C(C)(C)C(=O)OCCOc2ccc(C)cc2)c1
InChIInChI=1S/C23H26O5/c1-5-13-27-21(24)18-7-6-8-19(16-18)23(3,4)22(25)28-15-14-26-20-11-9-17(2)10-12-20/h5-12,16H,1,13-15H2,2-4H3
InChIKeyVIMKCADIPZUNSR-UHFFFAOYSA-N
XLogP4.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
2-(4-sulfamoylphenoxy)ethyl 2-methyl-2-phenylpropanoate
CID 8568254
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
prop-2-enyl 3-phenylbenzoate
CID 22594829
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate?
The IUPAC name of prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate (CID 142168800) is prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate?
The canonical SMILES for prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate is C=CCOC(=O)c1cccc(C(C)(C)C(=O)OCCOc2ccc(C)cc2)c1.
What is the InChIKey of prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate?
The InChIKey is VIMKCADIPZUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-5-13-27-21(24)18-7-6-8-19(16-18)23(3,4)22(25)28-15-14-26-20-11-9-17(2)10-12-20/h5-12,16H,1,13-15H2,2-4H3.
What are the key properties of prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate?
prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate has a molecular weight of 382.46 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[2-methyl-1-[2-(4-methylphenoxy)ethoxy]-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 142168800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).