methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate

C15H10F3NO4 — CID 134630374

IUPACmethyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO4/c1-23-14(20)12-7-6-11(19(21)22)8-13(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyCOSMVJDVZWJAQS-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate

methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 134630374) has the molecular formula C15H10F3NO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID134630374
Molecular FormulaC15H10F3NO4
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Namemethyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3NO4/c1-23-14(20)12-7-6-11(19(21)22)8-13(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3
InChIKeyCOSMVJDVZWJAQS-UHFFFAOYSA-N
XLogP4.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]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

methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 5-(2-methoxycarbonyl-5-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 12508154
2-methylsulfanyl-4-nitro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134093629
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 88627806
[2-(4-nitroanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 5080642

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate (CID 134630374) is methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc([N+](=O)[O-])cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is COSMVJDVZWJAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4/c1-23-14(20)12-7-6-11(19(21)22)8-13(12)9-2-4-10(5-3-9)15(16,17)18/h2-8H,1H3.
What are the key properties of methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate?
methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 325.24 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 134630374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).