butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate

C19H18ClF3N2O6 — CID 54137570

IUPACbutyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClF3N2O6/c1-3-4-7-29-18(26)11(2)30-16-9-13(5-6-15(16)25(27)28)31-17-14(20)8-12(10-24-17)19(21,22)23/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyNYUHLDDYARYEGP-UHFFFAOYSA-N
MW462.81 g/mol
LogP5.56
Rot. Bonds9

About butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate

butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate (PubChem CID 54137570) has the molecular formula C19H18ClF3N2O6 and a molecular weight of 462.81 g/mol. Its IUPAC name is butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate
PubChem CID54137570
Molecular FormulaC19H18ClF3N2O6
Molecular Weight462.81 g/mol
Exact Mass462.08
IUPAC Namebutyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate
SMILESCCCCOC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClF3N2O6/c1-3-4-7-29-18(26)11(2)30-16-9-13(5-6-15(16)25(27)28)31-17-14(20)8-12(10-24-17)19(21,22)23/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyNYUHLDDYARYEGP-UHFFFAOYSA-N
XLogP5.56
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate 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

2,4-Dimethyl-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yloxy]-2H-1,4-benzoxazin-3(4H)-one
CID 10384688
Ethyl 2-[5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate
CID 13686873
Diethylamino 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13690697
4-(4-Nitrophenoxy)phenyl 2-(4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy)propionate
CID 14498577
[4-(2-Nitrophenoxy)phenyl] 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 14498578
[4-(3-Chloro-4-nitrophenoxy)phenyl] 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 14498579
[4-(2-Chloro-4-nitrophenoxy)phenyl] 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CID 14498580
4-(2-Chloro-4-nitrophenoxy)phenyl 2-(4-(5-trifluoromethyl-2-pyridyloxy)phenoxy)propionate
CID 14498585
2-(4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)phenoxy)propionic acid 5-(2,4-dichlorophenoxy)-2-nitrophenyl ester
CID 14721718
2-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)nitrobenzene
CID 15017530
methyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(E)-phenoxyiminomethyl]phenoxy]propanoate
CID 15022624
7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-2-methyl-4H-1,4-benzoxazin-3-one
CID 15023201

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate?
The IUPAC name of butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate (CID 54137570) is butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate.
What is the SMILES notation for butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate?
The canonical SMILES for butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate is CCCCOC(=O)C(C)Oc1cc(Oc2ncc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate?
The InChIKey is NYUHLDDYARYEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O6/c1-3-4-7-29-18(26)11(2)30-16-9-13(5-6-15(16)25(27)28)31-17-14(20)8-12(10-24-17)19(21,22)23/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate?
butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate has a molecular weight of 462.81 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]propanoate is sourced from PubChem (CID 54137570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).