methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate

C22H18O6 — CID 18122257

IUPACmethyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18O6/c1-14-7-9-15(10-8-14)19(23)17-5-3-4-6-18(17)21(24)28-13-16-11-12-27-20(16)22(25)26-2/h3-12H,13H2,1-2H3
InChIKeyJSDAKMFHOISBNI-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.96
Rot. Bonds6

About methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate

methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 18122257) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
PubChem CID18122257
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Namemethyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1COC(=O)c1ccccc1C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H18O6/c1-14-7-9-15(10-8-14)19(23)17-5-3-4-6-18(17)21(24)28-13-16-11-12-27-20(16)22(25)26-2/h3-12H,13H2,1-2H3
InChIKeyJSDAKMFHOISBNI-UHFFFAOYSA-N
XLogP3.96
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate (CID 18122257) is methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1occc1COC(=O)c1ccccc1C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is JSDAKMFHOISBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-14-7-9-15(10-8-14)19(23)17-5-3-4-6-18(17)21(24)28-13-16-11-12-27-20(16)22(25)26-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methylbenzoyl)benzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 18122257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).