1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione

C16H14F3NO5 — CID 54241457

IUPAC1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CC1
InChIInChI=1S/C16H14F3NO5/c1-2-25-8-12(14(21)9-3-4-9)15(22)11-6-5-10(16(17,18)19)7-13(11)20(23)24/h5-9H,2-4H2,1H3
InChIKeyQQHNGPPGGHYQGC-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.70
Rot. Bonds7

About 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione

1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione (PubChem CID 54241457) has the molecular formula C16H14F3NO5 and a molecular weight of 357.28 g/mol. Its IUPAC name is 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
PubChem CID54241457
Molecular FormulaC16H14F3NO5
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Name1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CC1
InChIInChI=1S/C16H14F3NO5/c1-2-25-8-12(14(21)9-3-4-9)15(22)11-6-5-10(16(17,18)19)7-13(11)20(23)24/h5-9H,2-4H2,1H3
InChIKeyQQHNGPPGGHYQGC-UHFFFAOYSA-N
XLogP3.70
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
CID 175469139
CID 175469139
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042
[(3R)-oxolan-3-yl] 2-nitro-4-(trifluoromethyl)benzoate
CID 96519556
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione (CID 54241457) is 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione is CCOC=C(C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
The InChIKey is QQHNGPPGGHYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO5/c1-2-25-8-12(14(21)9-3-4-9)15(22)11-6-5-10(16(17,18)19)7-13(11)20(23)24/h5-9H,2-4H2,1H3.
What are the key properties of 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione?
1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione has a molecular weight of 357.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione is sourced from PubChem (CID 54241457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).