methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate

C16H15NO5 — CID 556056

IUPACmethyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c1-11-3-8-15(14(9-11)16(18)21-2)22-10-12-4-6-13(7-5-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySAMVJLLRPRYYKX-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.27
Rot. Bonds5

About methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate

methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate (PubChem CID 556056) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate
PubChem CID556056
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c1-11-3-8-15(14(9-11)16(18)21-2)22-10-12-4-6-13(7-5-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeySAMVJLLRPRYYKX-UHFFFAOYSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-methyl-2-[(4-nitrophenyl)methoxy]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

2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
4-(4-Nitrobenzyloxy)benzaldehyde
CID 735836
4-Nitro-o-anisic acid
CID 75776
4-Nitro-benzoic acid phenyl ester
CID 95884
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
2-[2-(4-Nitrophenoxy)ethoxy]benzaldehyde
CID 578365
6-Methyl-2-(3-nitrophenyl)chromen-4-one
CID 733212
2-Butoxy-5-nitrobenzoic acid
CID 2992256
6-methyl-2-(2-nitrophenyl)-4H-chromen-4-one
CID 10779180
4-Nitrophenyl 4-nitrobenzoate
CID 347061
4-Methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde
CID 673671
2-((4-Nitrobenzyl)oxy)benzaldehyde
CID 720715

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate?
The IUPAC name of methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate (CID 556056) is methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate?
The canonical SMILES for methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate is COC(=O)c1cc(C)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate?
The InChIKey is SAMVJLLRPRYYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11-3-8-15(14(9-11)16(18)21-2)22-10-12-4-6-13(7-5-12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate?
methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate has a molecular weight of 301.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(4-nitrophenyl)methoxy]benzoate is sourced from PubChem (CID 556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).