3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate

C22H22O5 — CID 123966288

IUPAC3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCOc1c(CC=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O5/c1-4-9-17-13-18(21(23)25-3)14-19(20(17)26-12-5-2)22(24)27-15-16-10-7-6-8-11-16/h4-8,10-11,13-14H,1-2,9,12,15H2,3H3
InChIKeyJOMZPSDHQGZFRE-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.12
Rot. Bonds9

About 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate

3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate (PubChem CID 123966288) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
PubChem CID123966288
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate
SMILESC=CCOc1c(CC=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H22O5/c1-4-9-17-13-18(21(23)25-3)14-19(20(17)26-12-5-2)22(24)27-15-16-10-7-6-8-11-16/h4-8,10-11,13-14H,1-2,9,12,15H2,3H3
InChIKeyJOMZPSDHQGZFRE-UHFFFAOYSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.12
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-acetyloxy-5-prop-2-enylbenzene-1,3-dicarboxylate
CID 123598367
3-O-benzyl 1-O-methyl 5-ethenyl-4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 123907791
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 3-anilino-2-methyl-4-prop-2-enoxy-5-prop-2-enylbenzoate
CID 102474311
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
1-O-benzyl 3-O-(2-methoxyethyl) 5-amino-4-(2-methoxyethoxy)benzene-1,3-dicarboxylate
CID 70119660
methyl 5-ethenyl-3-hydroxy-2-phenylmethoxybenzoate
CID 118992954
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-methoxy-4-prop-2-enoxy-5-prop-2-enylbenzoic acid
CID 68685212
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate (CID 123966288) is 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate is C=CCOc1c(CC=C)cc(C(=O)OC)cc1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
The InChIKey is JOMZPSDHQGZFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-4-9-17-13-18(21(23)25-3)14-19(20(17)26-12-5-2)22(24)27-15-16-10-7-6-8-11-16/h4-8,10-11,13-14H,1-2,9,12,15H2,3H3.
What are the key properties of 3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate?
3-O-benzyl 1-O-methyl 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate has a molecular weight of 366.41 g/mol, XLogP of 4.12, 9 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 4-prop-2-enoxy-5-prop-2-enylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 123966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).