propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate

C19H18F3NO6 — CID 162716127

IUPACpropan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESCCc1cc([N+](=O)[O-])c(C(=O)OC(C)C)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO6/c1-4-12-9-16(23(25)26)15(18(24)27-11(2)3)10-17(12)28-13-5-7-14(8-6-13)29-19(20,21)22/h5-11H,4H2,1-3H3
InChIKeyHISHIAWVLUOVQV-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.41
Rot. Bonds7

About propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate

propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate (PubChem CID 162716127) has the molecular formula C19H18F3NO6 and a molecular weight of 413.35 g/mol. Its IUPAC name is propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
PubChem CID162716127
Molecular FormulaC19H18F3NO6
Molecular Weight413.35 g/mol
Exact Mass413.11
IUPAC Namepropan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
SMILESCCc1cc([N+](=O)[O-])c(C(=O)OC(C)C)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3NO6/c1-4-12-9-16(23(25)26)15(18(24)27-11(2)3)10-17(12)28-13-5-7-14(8-6-13)29-19(20,21)22/h5-11H,4H2,1-3H3
InChIKeyHISHIAWVLUOVQV-UHFFFAOYSA-N
XLogP5.41
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]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

4-fluoro-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate
CID 151221940
4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 121004215
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyhexan-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88750935
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
1-[5-(difluoromethoxy)-2-ethyl-4-nitrophenyl]ethanone
CID 171031781
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The IUPAC name of propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate (CID 162716127) is propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate.
What is the SMILES notation for propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The canonical SMILES for propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate is CCc1cc([N+](=O)[O-])c(C(=O)OC(C)C)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
The InChIKey is HISHIAWVLUOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO6/c1-4-12-9-16(23(25)26)15(18(24)27-11(2)3)10-17(12)28-13-5-7-14(8-6-13)29-19(20,21)22/h5-11H,4H2,1-3H3.
What are the key properties of propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate?
propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate has a molecular weight of 413.35 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-ethyl-2-nitro-5-[4-(trifluoromethoxy)phenoxy]benzoate is sourced from PubChem (CID 162716127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).