methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

C15H13ClO5 — CID 2481052

IUPACmethyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C15H13ClO5/c1-9-13(15(18)19-2)7-12(21-9)8-20-14(17)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3
InChIKeyPBYRIWAEMSTUAY-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.39
Rot. Bonds4

About methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 2481052) has the molecular formula C15H13ClO5 and a molecular weight of 308.72 g/mol. Its IUPAC name is methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID2481052
Molecular FormulaC15H13ClO5
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Namemethyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2ccc(Cl)cc2)oc1C
InChIInChI=1S/C15H13ClO5/c1-9-13(15(18)19-2)7-12(21-9)8-20-14(17)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3
InChIKeyPBYRIWAEMSTUAY-UHFFFAOYSA-N
XLogP3.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-[[4-(trifluoromethoxy)benzoyl]oxymethyl]furan-3-carboxylate
CID 2097734
methyl 5-[[4-(difluoromethylsulfonyl)benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7679809
methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
CID 9491362
methyl 2-methyl-5-[[4-(5-methylpyrazol-1-yl)benzoyl]oxymethyl]furan-3-carboxylate
CID 8553043
methyl 5-[(4-methoxycarbonylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 9019518
methyl 5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7625888
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 5-[(4-acetylphenoxy)methyl]-2-methylfuran-3-carboxylate
CID 78767749
methyl 5-[(3-hydroxynaphthalene-2-carbonyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7812111
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (CID 2481052) is methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)c2ccc(Cl)cc2)oc1C.
What is the InChIKey of methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is PBYRIWAEMSTUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO5/c1-9-13(15(18)19-2)7-12(21-9)8-20-14(17)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 308.72 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 2481052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).