2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid

C19H18ClF3N2O7 — CID 70492754

IUPAC2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
SMILESCOCC(COCC(=O)O)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClF3N2O7/c1-30-8-12(9-31-10-18(26)27)24-15-7-13(3-4-16(15)25(28)29)32-17-5-2-11(6-14(17)20)19(21,22)23/h2-7,12,24H,8-10H2,1H3,(H,26,27)
InChIKeyBKZBBYMQUJZMTE-UHFFFAOYSA-N
MW478.81 g/mol
LogP4.59
Rot. Bonds11

About 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid

2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid (PubChem CID 70492754) has the molecular formula C19H18ClF3N2O7 and a molecular weight of 478.81 g/mol. Its IUPAC name is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
PubChem CID70492754
Molecular FormulaC19H18ClF3N2O7
Molecular Weight478.81 g/mol
Exact Mass478.08
IUPAC Name2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid
SMILESCOCC(COCC(=O)O)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H18ClF3N2O7/c1-30-8-12(9-31-10-18(26)27)24-15-7-13(3-4-16(15)25(28)29)32-17-5-2-11(6-14(17)20)19(21,22)23/h2-7,12,24H,8-10H2,1H3,(H,26,27)
InChIKeyBKZBBYMQUJZMTE-UHFFFAOYSA-N
XLogP4.59
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.81
LogP ≤ 54.59
H-Bond Donors ≤ 52
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

5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[1-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-nitroaniline
CID 70443253
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
2-[2-[5-[2-chloro-4-[chloro(difluoro)methyl]phenoxy]-2-nitroanilino]ethoxy]acetic acid
CID 57244877
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-2-methylbutanoic acid
CID 70372413
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-N',N'-dimethylpropanehydrazide
CID 54009631
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid?
The IUPAC name of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid (CID 70492754) is 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid is COCC(COCC(=O)O)Nc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid?
The InChIKey is BKZBBYMQUJZMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O7/c1-30-8-12(9-31-10-18(26)27)24-15-7-13(3-4-16(15)25(28)29)32-17-5-2-11(6-14(17)20)19(21,22)23/h2-7,12,24H,8-10H2,1H3,(H,26,27).
What are the key properties of 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid?
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methoxypropoxy]acetic acid has a molecular weight of 478.81 g/mol, XLogP of 4.59, 11 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]-3-methoxypropoxy]acetic acid is sourced from PubChem (CID 70492754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).