[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate

C16H12F3NO5 — CID 15536459

IUPAC[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-24-12-5-2-10(3-6-12)8-15(21)25-14-7-4-11(20(22)23)9-13(14)16(17,18)19/h2-7,9H,8H2,1H3
InChIKeySMJOIVOYTIRDPP-UHFFFAOYSA-N
MW355.27 g/mol
LogP3.77
Rot. Bonds5

About [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate

[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate (PubChem CID 15536459) has the molecular formula C16H12F3NO5 and a molecular weight of 355.27 g/mol. Its IUPAC name is [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
PubChem CID15536459
Molecular FormulaC16H12F3NO5
Molecular Weight355.27 g/mol
Exact Mass355.07
IUPAC Name[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3NO5/c1-24-12-5-2-10(3-6-12)8-15(21)25-14-7-4-11(20(22)23)9-13(14)16(17,18)19/h2-7,9H,8H2,1H3
InChIKeySMJOIVOYTIRDPP-UHFFFAOYSA-N
XLogP3.77
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.77
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-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate 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-methoxy-5-nitrophenyl) 3-(4-methoxyphenyl)propanoate
CID 8908166
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
(4-nitrophenyl) 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
CID 159471385
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate (CID 15536459) is [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1.
What is the InChIKey of [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is SMJOIVOYTIRDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5/c1-24-12-5-2-10(3-6-12)8-15(21)25-14-7-4-11(20(22)23)9-13(14)16(17,18)19/h2-7,9H,8H2,1H3.
What are the key properties of [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate?
[4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 355.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2-(trifluoromethyl)phenyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 15536459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).