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

C21H24N2O7 — CID 7147973

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H24N2O7/c1-14-6-4-7-17(12-14)29-11-5-8-20(24)30-15(2)21(25)22-18-13-16(23(26)27)9-10-19(18)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyZAVAWSOILMURHA-HNNXBMFYSA-N
MW416.43 g/mol
LogP3.64
Rot. Bonds10

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

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate (PubChem CID 7147973) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
PubChem CID7147973
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCCOc1cccc(C)c1
InChIInChI=1S/C21H24N2O7/c1-14-6-4-7-17(12-14)29-11-5-8-20(24)30-15(2)21(25)22-18-13-16(23(26)27)9-10-19(18)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyZAVAWSOILMURHA-HNNXBMFYSA-N
XLogP3.64
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.64
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
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 16958462
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18279458
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139404
(2S)-N-(2-methoxy-5-methylphenyl)-2-(3-nitrophenoxy)propanamide
CID 8956638
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853551
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate (CID 7147973) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCCOc1cccc(C)c1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
The InChIKey is ZAVAWSOILMURHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-14-6-4-7-17(12-14)29-11-5-8-20(24)30-15(2)21(25)22-18-13-16(23(26)27)9-10-19(18)28-3/h4,6-7,9-10,12-13,15H,5,8,11H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate has a molecular weight of 416.43 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).