[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

C22H22N2O8 — CID 3465132

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c2c1
InChIInChI=1S/C22H22N2O8/c1-5-30-15-7-9-18-16(11-15)12(2)20(32-18)22(26)31-13(3)21(25)23-17-10-14(24(27)28)6-8-19(17)29-4/h6-11,13H,5H2,1-4H3,(H,23,25)
InChIKeyPKMWYBYHDOXBFH-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.24
Rot. Bonds8

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3465132) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3465132
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c2c1
InChIInChI=1S/C22H22N2O8/c1-5-30-15-7-9-18-16(11-15)12(2)20(32-18)22(26)31-13(3)21(25)23-17-10-14(24(27)28)6-8-19(17)29-4/h6-11,13H,5H2,1-4H3,(H,23,25)
InChIKeyPKMWYBYHDOXBFH-UHFFFAOYSA-N
XLogP4.24
TPSA130.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736680
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736698
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736736
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911944
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736688
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736790

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 3465132) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOc1ccc2oc(C(=O)OC(C)C(=O)Nc3cc([N+](=O)[O-])ccc3OC)c(C)c2c1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is PKMWYBYHDOXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8/c1-5-30-15-7-9-18-16(11-15)12(2)20(32-18)22(26)31-13(3)21(25)23-17-10-14(24(27)28)6-8-19(17)29-4/h6-11,13H,5H2,1-4H3,(H,23,25).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 442.42 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3465132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).