7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate

C21H20O5 — CID 67642398

IUPAC7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccc(C(=O)OCc3ccccc3)c(C)c2OC1
InChIInChI=1S/C21H20O5/c1-3-24-20(22)17-11-16-9-10-18(14(2)19(16)25-13-17)21(23)26-12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyVIGLONNAUBIZGU-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.69
Rot. Bonds5

About 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate

7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate (PubChem CID 67642398) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate
PubChem CID67642398
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate
SMILESCCOC(=O)C1=Cc2ccc(C(=O)OCc3ccccc3)c(C)c2OC1
InChIInChI=1S/C21H20O5/c1-3-24-20(22)17-11-16-9-10-18(14(2)19(16)25-13-17)21(23)26-12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyVIGLONNAUBIZGU-UHFFFAOYSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1475910
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CID 22934791
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
2-O-benzyl 5-O-ethyl 3,6-dihydro-2H-pyran-2,5-dicarboxylate
CID 137393806
benzyl 4-bromo-2-methylbenzoate
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2-phenylethyl 6-methoxy-2H-chromene-3-carboxylate
CID 1478823
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 59016592
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778174
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CID 11572326
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079

Frequently Asked Questions

What is the IUPAC name of 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate?
The IUPAC name of 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate (CID 67642398) is 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate?
The canonical SMILES for 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate is CCOC(=O)C1=Cc2ccc(C(=O)OCc3ccccc3)c(C)c2OC1.
What is the InChIKey of 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate?
The InChIKey is VIGLONNAUBIZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-3-24-20(22)17-11-16-9-10-18(14(2)19(16)25-13-17)21(23)26-12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate?
7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-benzyl 3-O-ethyl 8-methyl-2H-chromene-3,7-dicarboxylate is sourced from PubChem (CID 67642398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).