[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

C21H23ClN2O7 — CID 16958462

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H23ClN2O7/c1-13-11-16(7-8-17(13)22)30-10-4-5-20(25)31-14(2)21(26)23-18-12-15(24(27)28)6-9-19(18)29-3/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyIHDCXNZHIFFPNR-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.29
Rot. Bonds10

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 16958462) has the molecular formula C21H23ClN2O7 and a molecular weight of 450.88 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID16958462
Molecular FormulaC21H23ClN2O7
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCCOc1ccc(Cl)c(C)c1
InChIInChI=1S/C21H23ClN2O7/c1-13-11-16(7-8-17(13)22)30-10-4-5-20(25)31-14(2)21(26)23-18-12-15(24(27)28)6-9-19(18)29-3/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,23,26)
InChIKeyIHDCXNZHIFFPNR-UHFFFAOYSA-N
XLogP4.29
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147705
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 7147973
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 5049281
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 2593684
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199740
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7570627
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 55419524
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 16958462) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCCOc1ccc(Cl)c(C)c1.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is IHDCXNZHIFFPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O7/c1-13-11-16(7-8-17(13)22)30-10-4-5-20(25)31-14(2)21(26)23-18-12-15(24(27)28)6-9-19(18)29-3/h6-9,11-12,14H,4-5,10H2,1-3H3,(H,23,26).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 450.88 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 16958462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).