2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid

C20H18ClF3N2O7 — CID 70404968

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
SMILESCCOC(=O)CN(c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C20H18ClF3N2O7/c1-3-32-18(27)10-25(11(2)19(28)29)16-9-13(5-6-15(16)26(30)31)33-17-7-4-12(8-14(17)21)20(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,28,29)
InChIKeyYEJONTRLSHGMCR-UHFFFAOYSA-N
MW490.82 g/mol
LogP4.90
Rot. Bonds9

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid (PubChem CID 70404968) has the molecular formula C20H18ClF3N2O7 and a molecular weight of 490.82 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
PubChem CID70404968
Molecular FormulaC20H18ClF3N2O7
Molecular Weight490.82 g/mol
Exact Mass490.08
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
SMILESCCOC(=O)CN(c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(C)C(=O)O
InChIInChI=1S/C20H18ClF3N2O7/c1-3-32-18(27)10-25(11(2)19(28)29)16-9-13(5-6-15(16)26(30)31)33-17-7-4-12(8-14(17)21)20(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,28,29)
InChIKeyYEJONTRLSHGMCR-UHFFFAOYSA-N
XLogP4.90
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
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-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-4-ethoxy-3-methyl-4-oxobutanoic acid
CID 70381962
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
S-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] 2-hydroxyethanethioate
CID 88743567
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
1-(ethoxycarbonylamino)ethyl 3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70404604
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid (CID 70404968) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid is CCOC(=O)CN(c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(C)C(=O)O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid?
The InChIKey is YEJONTRLSHGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O7/c1-3-32-18(27)10-25(11(2)19(28)29)16-9-13(5-6-15(16)26(30)31)33-17-7-4-12(8-14(17)21)20(22,23)24/h4-9,11H,3,10H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid has a molecular weight of 490.82 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid is sourced from PubChem (CID 70404968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).