methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate

C21H14ClNO8 — CID 2616792

IUPACmethyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14ClNO8/c1-29-21(26)18-9-7-13(31-18)11-30-20(25)15-5-3-2-4-14(15)19(24)12-6-8-16(22)17(10-12)23(27)28/h2-10H,11H2,1H3
InChIKeyXMVGUACCLCVNDW-UHFFFAOYSA-N
MW443.80 g/mol
LogP4.22
Rot. Bonds7

About methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 2616792) has the molecular formula C21H14ClNO8 and a molecular weight of 443.80 g/mol. Its IUPAC name is methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
PubChem CID2616792
Molecular FormulaC21H14ClNO8
Molecular Weight443.80 g/mol
Exact Mass443.04
IUPAC Namemethyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C21H14ClNO8/c1-29-21(26)18-9-7-13(31-18)11-30-20(25)15-5-3-2-4-14(15)19(24)12-6-8-16(22)17(10-12)23(27)28/h2-10H,11H2,1H3
InChIKeyXMVGUACCLCVNDW-UHFFFAOYSA-N
XLogP4.22
TPSA125.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616869
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2093887
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
[1-oxo-1-(propylamino)propan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 46620221
methyl 5-[[2-(2-cyanophenyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 8702041
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 16624732
[(1R)-1-cyanoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2616815
methyl 5-[(3,5-dichloro-4-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 9125878

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate (CID 2616792) is methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is XMVGUACCLCVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO8/c1-29-21(26)18-9-7-13(31-18)11-30-20(25)15-5-3-2-4-14(15)19(24)12-6-8-16(22)17(10-12)23(27)28/h2-10H,11H2,1H3.
What are the key properties of methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 443.80 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).