methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate

C20H22N2O8 — CID 164580210

IUPACmethyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)c2ccc(OC)cc2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O8/c1-27-14-7-5-13(6-8-14)19(23)21-9-4-10-30-18-11-15(20(24)29-3)16(22(25)26)12-17(18)28-2/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,23)
InChIKeyZRVMCAHKKICNEQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.60
Rot. Bonds10

About methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate

methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate (PubChem CID 164580210) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
PubChem CID164580210
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namemethyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCNC(=O)c2ccc(OC)cc2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O8/c1-27-14-7-5-13(6-8-14)19(23)21-9-4-10-30-18-11-15(20(24)29-3)16(22(25)26)12-17(18)28-2/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,23)
InChIKeyZRVMCAHKKICNEQ-UHFFFAOYSA-N
XLogP2.60
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-trimethylsilylethyl 5-(3-benzamidopropoxy)-4-methoxy-2-nitrobenzoate
CID 164580225
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate?
The IUPAC name of methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate (CID 164580210) is methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate.
What is the SMILES notation for methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate?
The canonical SMILES for methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate is COC(=O)c1cc(OCCCNC(=O)c2ccc(OC)cc2)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate?
The InChIKey is ZRVMCAHKKICNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-27-14-7-5-13(6-8-14)19(23)21-9-4-10-30-18-11-15(20(24)29-3)16(22(25)26)12-17(18)28-2/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,23).
What are the key properties of methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate?
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate is sourced from PubChem (CID 164580210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).