3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate

C21H20O5 — CID 123907791

IUPAC3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
SMILESC=CCOc1c(C=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20O5/c1-4-11-25-19-16(5-2)12-17(20(22)24-3)13-18(19)21(23)26-14-15-9-7-6-8-10-15/h4-10,12-13H,1-2,11,14H2,3H3
InChIKeyHWGCPBSRXNWSAT-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.04
Rot. Bonds8

About 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate (PubChem CID 123907791) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
PubChem CID123907791
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
SMILESC=CCOc1c(C=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20O5/c1-4-11-25-19-16(5-2)12-17(20(22)24-3)13-18(19)21(23)26-14-15-9-7-6-8-10-15/h4-10,12-13H,1-2,11,14H2,3H3
InChIKeyHWGCPBSRXNWSAT-UHFFFAOYSA-N
XLogP4.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123966288
3-O-benzyl 1-O-methyl 4-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123598367
methyl 4-ethenyl-8-phenylmethoxynaphthalene-2-carboxylate
CID 10041568
benzyl 2-ethenyl-4-methylbenzoate
CID 172649011
1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
CID 70119660
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
benzyl 3-ethenyl-4-(methylideneamino)benzoate
CID 168935326
benzyl propanoate;methyl benzoate
CID 70307580
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate (CID 123907791) is 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate is C=CCOc1c(C=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate?
The InChIKey is HWGCPBSRXNWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-4-11-25-19-16(5-2)12-17(20(22)24-3)13-18(19)21(23)26-14-15-9-7-6-8-10-15/h4-10,12-13H,1-2,11,14H2,3H3.
What are the key properties of 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 123907791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).