[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate

C18H15Cl3N2O7 — CID 55417011

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)COc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl3N2O7/c1-9(18(25)22-14-4-3-10(28-2)5-15(14)23(26)27)30-17(24)8-29-16-7-12(20)11(19)6-13(16)21/h3-7,9H,8H2,1-2H3,(H,22,25)
InChIKeyNMEUYVREMABMIC-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.51
Rot. Bonds8

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate (PubChem CID 55417011) has the molecular formula C18H15Cl3N2O7 and a molecular weight of 477.68 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
PubChem CID55417011
Molecular FormulaC18H15Cl3N2O7
Molecular Weight477.68 g/mol
Exact Mass475.99
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)COc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl3N2O7/c1-9(18(25)22-14-4-3-10(28-2)5-15(14)23(26)27)30-17(24)8-29-16-7-12(20)11(19)6-13(16)21/h3-7,9H,8H2,1-2H3,(H,22,25)
InChIKeyNMEUYVREMABMIC-UHFFFAOYSA-N
XLogP4.51
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570461
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764686
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 46617921
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 42985973

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate (CID 55417011) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate is COc1ccc(NC(=O)C(C)OC(=O)COc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
The InChIKey is NMEUYVREMABMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O7/c1-9(18(25)22-14-4-3-10(28-2)5-15(14)23(26)27)30-17(24)8-29-16-7-12(20)11(19)6-13(16)21/h3-7,9H,8H2,1-2H3,(H,22,25).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate has a molecular weight of 477.68 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate is sourced from PubChem (CID 55417011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).