methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate

C21H15NO5 — CID 8702041

IUPACmethyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)o1
InChIInChI=1S/C21H15NO5/c1-25-21(24)19-11-10-15(27-19)13-26-20(23)18-9-5-4-8-17(18)16-7-3-2-6-14(16)12-22/h2-11H,13H2,1H3
InChIKeyVGILYIGWQIXMCO-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.96
Rot. Bonds5

About methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 8702041) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
PubChem CID8702041
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Namemethyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)o1
InChIInChI=1S/C21H15NO5/c1-25-21(24)19-11-10-15(27-19)13-26-20(23)18-9-5-4-8-17(18)16-7-3-2-6-14(16)12-22/h2-11H,13H2,1H3
InChIKeyVGILYIGWQIXMCO-UHFFFAOYSA-N
XLogP3.96
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
methyl 5-[(3,5-dimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2516450
methyl 5-[[2-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 7399392
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
methyl 5-[(5-chloro-2-hydroxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2602831
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
CID 2627632
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate (CID 8702041) is methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)c2ccccc2-c2ccccc2C#N)o1.
What is the InChIKey of methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is VGILYIGWQIXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-25-21(24)19-11-10-15(27-19)13-26-20(23)18-9-5-4-8-17(18)16-7-3-2-6-14(16)12-22/h2-11H,13H2,1H3.
What are the key properties of methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 8702041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).