methyl 4-[3-(4-nitroanilino)propoxy]benzoate

C17H18N2O5 — CID 14882823

IUPACmethyl 4-[3-(4-nitroanilino)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O5/c1-23-17(20)13-3-9-16(10-4-13)24-12-2-11-18-14-5-7-15(8-6-14)19(21)22/h3-10,18H,2,11-12H2,1H3
InChIKeyGWIWJXVXVJNIJI-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.26
Rot. Bonds8

About methyl 4-[3-(4-nitroanilino)propoxy]benzoate

methyl 4-[3-(4-nitroanilino)propoxy]benzoate (PubChem CID 14882823) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 4-[3-(4-nitroanilino)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-nitroanilino)propoxy]benzoate
PubChem CID14882823
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 4-[3-(4-nitroanilino)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O5/c1-23-17(20)13-3-9-16(10-4-13)24-12-2-11-18-14-5-7-15(8-6-14)19(21)22/h3-10,18H,2,11-12H2,1H3
InChIKeyGWIWJXVXVJNIJI-UHFFFAOYSA-N
XLogP3.26
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(4-nitroanilino)propoxy]benzoate 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

methyl 4-[3-[(4-nitrobenzoyl)amino]propoxy]benzoate
CID 142721853
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
N-[10-(4-nitrophenoxy)decyl]aniline
CID 15706921
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-nitroanilino)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(4-nitroanilino)propoxy]benzoate (CID 14882823) is methyl 4-[3-(4-nitroanilino)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4-nitroanilino)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(4-nitroanilino)propoxy]benzoate is COC(=O)c1ccc(OCCCNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-nitroanilino)propoxy]benzoate?
The InChIKey is GWIWJXVXVJNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-17(20)13-3-9-16(10-4-13)24-12-2-11-18-14-5-7-15(8-6-14)19(21)22/h3-10,18H,2,11-12H2,1H3.
What are the key properties of methyl 4-[3-(4-nitroanilino)propoxy]benzoate?
methyl 4-[3-(4-nitroanilino)propoxy]benzoate has a molecular weight of 330.34 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-nitroanilino)propoxy]benzoate is sourced from PubChem (CID 14882823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).