[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

C23H26N2O8 — CID 4315208

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C23H26N2O8/c1-4-11-32-17-7-5-16(6-8-17)20(26)9-10-23(28)33-14-22(27)24-18-13-21(31-3)19(25(29)30)12-15(18)2/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,24,27)
InChIKeyMHXXRXYCZWWPNM-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.85
Rot. Bonds12

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 4315208) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID4315208
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C23H26N2O8/c1-4-11-32-17-7-5-16(6-8-17)20(26)9-10-23(28)33-14-22(27)24-18-13-21(31-3)19(25(29)30)12-15(18)2/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,24,27)
InChIKeyMHXXRXYCZWWPNM-UHFFFAOYSA-N
XLogP3.85
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-ethoxyacetate
CID 4874977
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750973
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189810
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-phenoxyacetamide
CID 7818239
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 4553049
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4969587
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8551940
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4639418
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522917
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35588083

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 4315208) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is MHXXRXYCZWWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-4-11-32-17-7-5-16(6-8-17)20(26)9-10-23(28)33-14-22(27)24-18-13-21(31-3)19(25(29)30)12-15(18)2/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,24,27).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 458.47 g/mol, XLogP of 3.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 4315208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).