2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid

C18H16ClF3N2O7 — CID 57116608

IUPAC2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
SMILESCOC(CNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC(=O)O
InChIInChI=1S/C18H16ClF3N2O7/c1-29-17(30-9-16(25)26)8-23-13-7-11(3-4-14(13)24(27)28)31-15-5-2-10(6-12(15)19)18(20,21)22/h2-7,17,23H,8-9H2,1H3,(H,25,26)
InChIKeyJOTSZVNOYCAGBH-UHFFFAOYSA-N
MW464.78 g/mol
LogP4.54
Rot. Bonds10

About 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid (PubChem CID 57116608) has the molecular formula C18H16ClF3N2O7 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
PubChem CID57116608
Molecular FormulaC18H16ClF3N2O7
Molecular Weight464.78 g/mol
Exact Mass464.06
IUPAC Name2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
SMILESCOC(CNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC(=O)O
InChIInChI=1S/C18H16ClF3N2O7/c1-29-17(30-9-16(25)26)8-23-13-7-11(3-4-14(13)24(27)28)31-15-5-2-10(6-12(15)19)18(20,21)22/h2-7,17,23H,8-9H2,1H3,(H,25,26)
InChIKeyJOTSZVNOYCAGBH-UHFFFAOYSA-N
XLogP4.54
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
CID 70492754
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
CID 57244877
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid?
The IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid (CID 57116608) is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid is COC(CNc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])OCC(=O)O.
What is the InChIKey of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid?
The InChIKey is JOTSZVNOYCAGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O7/c1-29-17(30-9-16(25)26)8-23-13-7-11(3-4-14(13)24(27)28)31-15-5-2-10(6-12(15)19)18(20,21)22/h2-7,17,23H,8-9H2,1H3,(H,25,26).
What are the key properties of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid?
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid has a molecular weight of 464.78 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid is sourced from PubChem (CID 57116608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).