5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile

C26H20ClF3N2O6 — CID 22354915

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile
SMILESCOCc1cccc(C(C#N)(Oc2ccccc2[N+](=O)[O-])C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C26H20ClF3N2O6/c1-36-15-17-5-4-6-18(13-17)25(16-31,38-23-8-3-2-7-21(23)32(34)35)24(33)11-12-37-22-10-9-19(14-20(22)27)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3
InChIKeyLGBBVTLKQOXCCW-UHFFFAOYSA-N
MW548.90 g/mol
LogP6.25
Rot. Bonds11

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile (PubChem CID 22354915) has the molecular formula C26H20ClF3N2O6 and a molecular weight of 548.90 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile
PubChem CID22354915
Molecular FormulaC26H20ClF3N2O6
Molecular Weight548.90 g/mol
Exact Mass548.10
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile
SMILESCOCc1cccc(C(C#N)(Oc2ccccc2[N+](=O)[O-])C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C26H20ClF3N2O6/c1-36-15-17-5-4-6-18(13-17)25(16-31,38-23-8-3-2-7-21(23)32(34)35)24(33)11-12-37-22-10-9-19(14-20(22)27)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3
InChIKeyLGBBVTLKQOXCCW-UHFFFAOYSA-N
XLogP6.25
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
CID 22354990
5-[2-[2-chloro-4-(trifluoromethyl)phenoxy]ethyl]-2-nitrobenzamide
CID 57091219
1-(bromomethyl)-3-nitrobenzene;2-chloro-1-[(3-nitrophenyl)methoxy]-4-(trifluoromethyl)benzene;2-chloro-4-(trifluoromethyl)phenol
CID 162208329
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
3-[2-nitro-4-(trifluoromethyl)phenoxy]propanenitrile
CID 82000446
CID 162325333
CID 162325333
2-phenylmethoxyethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]acetate
CID 54163100

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile (CID 22354915) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile is COCc1cccc(C(C#N)(Oc2ccccc2[N+](=O)[O-])C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile?
The InChIKey is LGBBVTLKQOXCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N2O6/c1-36-15-17-5-4-6-18(13-17)25(16-31,38-23-8-3-2-7-21(23)32(34)35)24(33)11-12-37-22-10-9-19(14-20(22)27)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile has a molecular weight of 548.90 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[3-(methoxymethyl)phenyl]-2-(2-nitrophenoxy)-3-oxopentanenitrile is sourced from PubChem (CID 22354915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).