ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate

C23H27N3O7 — CID 3111560

IUPACethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H27N3O7/c1-4-33-23(29)18(13-16-7-10-20(32-3)19(14-16)26(30)31)25-22(28)12-11-21(27)24-17-8-5-15(2)6-9-17/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHNZJFOWHIMUVTL-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.92
Rot. Bonds11

About ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate

ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate (PubChem CID 3111560) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate
PubChem CID3111560
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Nameethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H27N3O7/c1-4-33-23(29)18(13-16-7-10-20(32-3)19(14-16)26(30)31)25-22(28)12-11-21(27)24-17-8-5-15(2)6-9-17/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHNZJFOWHIMUVTL-UHFFFAOYSA-N
XLogP2.92
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate (CID 3111560) is ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate is CCOC(=O)C(Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate?
The InChIKey is HNZJFOWHIMUVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-4-33-23(29)18(13-16-7-10-20(32-3)19(14-16)26(30)31)25-22(28)12-11-21(27)24-17-8-5-15(2)6-9-17/h5-10,14,18H,4,11-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate?
ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate has a molecular weight of 457.48 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxy-3-nitrophenyl)-2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]propanoate is sourced from PubChem (CID 3111560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).