methyl 4-(3-methyl-4-nitrophenoxy)benzoate

C15H13NO5 — CID 60980580

IUPACmethyl 4-(3-methyl-4-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C15H13NO5/c1-10-9-13(7-8-14(10)16(18)19)21-12-5-3-11(4-6-12)15(17)20-2/h3-9H,1-2H3
InChIKeyMWYZLQLMEPSRMI-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-(3-methyl-4-nitrophenoxy)benzoate

methyl 4-(3-methyl-4-nitrophenoxy)benzoate (PubChem CID 60980580) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 4-(3-methyl-4-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-4-nitrophenoxy)benzoate
PubChem CID60980580
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 4-(3-methyl-4-nitrophenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C15H13NO5/c1-10-9-13(7-8-14(10)16(18)19)21-12-5-3-11(4-6-12)15(17)20-2/h3-9H,1-2H3
InChIKeyMWYZLQLMEPSRMI-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.48
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'}

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Related Compounds

methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
CID 89417667
5-(3-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 63851888
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
N-[4-(4-chlorophenoxy)phenyl]-3-methyl-4-nitrobenzamide
CID 2279055
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-4-nitrophenoxy)benzoate?
The IUPAC name of methyl 4-(3-methyl-4-nitrophenoxy)benzoate (CID 60980580) is methyl 4-(3-methyl-4-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 4-(3-methyl-4-nitrophenoxy)benzoate?
The canonical SMILES for methyl 4-(3-methyl-4-nitrophenoxy)benzoate is COC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of methyl 4-(3-methyl-4-nitrophenoxy)benzoate?
The InChIKey is MWYZLQLMEPSRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-9-13(7-8-14(10)16(18)19)21-12-5-3-11(4-6-12)15(17)20-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(3-methyl-4-nitrophenoxy)benzoate?
methyl 4-(3-methyl-4-nitrophenoxy)benzoate has a molecular weight of 287.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-4-nitrophenoxy)benzoate is sourced from PubChem (CID 60980580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).