[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate

C23H19N3O9 — CID 22010675

IUPAC[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2N(C)C(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O9/c1-24(22(27)14-8-10-17(25(29)30)20(12-14)33-2)16-6-4-5-7-19(16)35-23(28)15-9-11-18(26(31)32)21(13-15)34-3/h4-13H,1-3H3
InChIKeyKMVOGVJWGMMEKE-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.02
Rot. Bonds8

About [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate

[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate (PubChem CID 22010675) has the molecular formula C23H19N3O9 and a molecular weight of 481.42 g/mol. Its IUPAC name is [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
PubChem CID22010675
Molecular FormulaC23H19N3O9
Molecular Weight481.42 g/mol
Exact Mass481.11
IUPAC Name[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2N(C)C(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H19N3O9/c1-24(22(27)14-8-10-17(25(29)30)20(12-14)33-2)16-6-4-5-7-19(16)35-23(28)15-9-11-18(26(31)32)21(13-15)34-3/h4-13H,1-3H3
InChIKeyKMVOGVJWGMMEKE-UHFFFAOYSA-N
XLogP4.02
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.02
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
CID 54159508
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
3-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
benzoyl 4-methoxy-3-nitrobenzoate;3-methoxy-4-nitrobenzoic acid
CID 174479588
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate?
The IUPAC name of [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate (CID 22010675) is [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate.
What is the SMILES notation for [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate?
The canonical SMILES for [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate is COc1cc(C(=O)Oc2ccccc2N(C)C(=O)c2ccc([N+](=O)[O-])c(OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate?
The InChIKey is KMVOGVJWGMMEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O9/c1-24(22(27)14-8-10-17(25(29)30)20(12-14)33-2)16-6-4-5-7-19(16)35-23(28)15-9-11-18(26(31)32)21(13-15)34-3/h4-13H,1-3H3.
What are the key properties of [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate?
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate has a molecular weight of 481.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate is sourced from PubChem (CID 22010675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).