(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate

C15H12FNO5 — CID 55478552

IUPAC(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(F)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO5/c1-9-3-4-10(16)7-12(9)15(18)22-14-6-5-11(21-2)8-13(14)17(19)20/h3-8H,1-2H3
InChIKeyMATBJMPNUGWTPR-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.27
Rot. Bonds4

About (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate

(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate (PubChem CID 55478552) has the molecular formula C15H12FNO5 and a molecular weight of 305.26 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
PubChem CID55478552
Molecular FormulaC15H12FNO5
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
SMILESCOc1ccc(OC(=O)c2cc(F)ccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12FNO5/c1-9-3-4-10(16)7-12(9)15(18)22-14-6-5-11(21-2)8-13(14)17(19)20/h3-8H,1-2H3
InChIKeyMATBJMPNUGWTPR-UHFFFAOYSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxy-2-nitrophenyl) 5-fluoro-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

(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 55581618
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55340511
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
[4-(2,4-difluorophenyl)-2-[[4-nitro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] 5-methoxy-2-methylbenzoate
CID 53234257
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate (CID 55478552) is (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate is COc1ccc(OC(=O)c2cc(F)ccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate?
The InChIKey is MATBJMPNUGWTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO5/c1-9-3-4-10(16)7-12(9)15(18)22-14-6-5-11(21-2)8-13(14)17(19)20/h3-8H,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate?
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate has a molecular weight of 305.26 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 55478552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).