2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid

C17H14Cl2F2N2O6 — CID 57244877

IUPAC2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1cc(Oc2ccc(C(F)(F)Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2F2N2O6/c18-12-7-10(17(19,20)21)1-4-15(12)29-11-2-3-14(23(26)27)13(8-11)22-5-6-28-9-16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25)
InChIKeyCTLPQGDRVKAUOK-UHFFFAOYSA-N
MW451.21 g/mol
LogP4.84
Rot. Bonds10

About 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid

2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid (PubChem CID 57244877) has the molecular formula C17H14Cl2F2N2O6 and a molecular weight of 451.21 g/mol. Its IUPAC name is 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
PubChem CID57244877
Molecular FormulaC17H14Cl2F2N2O6
Molecular Weight451.21 g/mol
Exact Mass450.02
IUPAC Name2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1cc(Oc2ccc(C(F)(F)Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl2F2N2O6/c18-12-7-10(17(19,20)21)1-4-15(12)29-11-2-3-14(23(26)27)13(8-11)22-5-6-28-9-16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25)
InChIKeyCTLPQGDRVKAUOK-UHFFFAOYSA-N
XLogP4.84
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
CID 70492754
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-1-methoxyethoxy]acetic acid
CID 57116608
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
sodium 2-[2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]anilino]ethoxy]acetate
CID 67922697
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
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-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid (CID 57244877) is 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid is O=C(O)COCCNc1cc(Oc2ccc(C(F)(F)Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid?
The InChIKey is CTLPQGDRVKAUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N2O6/c18-12-7-10(17(19,20)21)1-4-15(12)29-11-2-3-14(23(26)27)13(8-11)22-5-6-28-9-16(24)25/h1-4,7-8,22H,5-6,9H2,(H,24,25).
What are the key properties of 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid?
2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid has a molecular weight of 451.21 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid is sourced from PubChem (CID 57244877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).