(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate

C16H15NO5 — CID 140966954

IUPAC(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
SMILESCOc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H15NO5/c1-11-14(4-3-5-15(11)21-2)16(18)22-10-12-6-8-13(9-7-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyFMYQBJFZCBZMAX-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.27
Rot. Bonds5

About (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate

(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate (PubChem CID 140966954) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
PubChem CID140966954
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
SMILESCOc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H15NO5/c1-11-14(4-3-5-15(11)21-2)16(18)22-10-12-6-8-13(9-7-12)17(19)20/h3-9H,10H2,1-2H3
InChIKeyFMYQBJFZCBZMAX-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 (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate 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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
(4-nitrophenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 8913485
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate (CID 140966954) is (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate is COc1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate?
The InChIKey is FMYQBJFZCBZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-11-14(4-3-5-15(11)21-2)16(18)22-10-12-6-8-13(9-7-12)17(19)20/h3-9H,10H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate?
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate 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 (4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate is sourced from PubChem (CID 140966954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).