[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C23H23N3O8 — CID 55327219

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H23N3O8/c1-13-19(14(2)34-25-13)12-32-20-9-8-16(10-21(20)31-4)23(28)33-15(3)22(27)24-17-6-5-7-18(11-17)26(29)30/h5-11,15H,12H2,1-4H3,(H,24,27)
InChIKeyGQSYOXZHAXTVQO-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.97
Rot. Bonds9

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 55327219) has the molecular formula C23H23N3O8 and a molecular weight of 469.45 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID55327219
Molecular FormulaC23H23N3O8
Molecular Weight469.45 g/mol
Exact Mass469.15
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C23H23N3O8/c1-13-19(14(2)34-25-13)12-32-20-9-8-16(10-21(20)31-4)23(28)33-15(3)22(27)24-17-6-5-7-18(11-17)26(29)30/h5-11,15H,12H2,1-4H3,(H,24,27)
InChIKeyGQSYOXZHAXTVQO-UHFFFAOYSA-N
XLogP3.97
TPSA143.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55420957
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 8524761
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2394830
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 36859413
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3630561
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 26086460
ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 97354153
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 55327219) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1OCc1c(C)noc1C.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is GQSYOXZHAXTVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O8/c1-13-19(14(2)34-25-13)12-32-20-9-8-16(10-21(20)31-4)23(28)33-15(3)22(27)24-17-6-5-7-18(11-17)26(29)30/h5-11,15H,12H2,1-4H3,(H,24,27).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 469.45 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 55327219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).