methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

C17H17NO9 — CID 2400855

IUPACmethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C17H17NO9/c1-9-11(16(19)25-4)5-10(27-9)8-26-17(20)12-6-14(23-2)15(24-3)7-13(12)18(21)22/h5-7H,8H2,1-4H3
InChIKeyYNBSOBAMVJRJKI-UHFFFAOYSA-N
MW379.32 g/mol
LogP2.66
Rot. Bonds7

About methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 2400855) has the molecular formula C17H17NO9 and a molecular weight of 379.32 g/mol. Its IUPAC name is methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID2400855
Molecular FormulaC17H17NO9
Molecular Weight379.32 g/mol
Exact Mass379.09
IUPAC Namemethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])oc1C
InChIInChI=1S/C17H17NO9/c1-9-11(16(19)25-4)5-10(27-9)8-26-17(20)12-6-14(23-2)15(24-3)7-13(12)18(21)22/h5-7H,8H2,1-4H3
InChIKeyYNBSOBAMVJRJKI-UHFFFAOYSA-N
XLogP2.66
TPSA127.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2438182
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 5-[(3-hydroxynaphthalene-2-carbonyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7812111

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (CID 2400855) is methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])oc1C.
What is the InChIKey of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is YNBSOBAMVJRJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO9/c1-9-11(16(19)25-4)5-10(27-9)8-26-17(20)12-6-14(23-2)15(24-3)7-13(12)18(21)22/h5-7H,8H2,1-4H3.
What are the key properties of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 379.32 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 2400855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).