[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

C20H22N2O7 — CID 55325289

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-13(20(24)21-15-5-4-6-16(12-15)22(25)26)29-19(23)10-8-14-7-9-17(27-2)18(11-14)28-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,21,24)
InChIKeyRLKIWJLIUNYYTN-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.12
Rot. Bonds9

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55325289) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55325289
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-13(20(24)21-15-5-4-6-16(12-15)22(25)26)29-19(23)10-8-14-7-9-17(27-2)18(11-14)28-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,21,24)
InChIKeyRLKIWJLIUNYYTN-UHFFFAOYSA-N
XLogP3.12
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 3832401
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789636
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8734143
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 55312104
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586739

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate (CID 55325289) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is RLKIWJLIUNYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-13(20(24)21-15-5-4-6-16(12-15)22(25)26)29-19(23)10-8-14-7-9-17(27-2)18(11-14)28-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,21,24).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 402.40 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55325289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).