ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate

C18H26N2O5 — CID 154499165

IUPACethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate
SMILESC=C(N(CCO)c1ccc([N+](=O)[O-])cc1C)C(C)(C)CC(=O)OCC
InChIInChI=1S/C18H26N2O5/c1-6-25-17(22)12-18(4,5)14(3)19(9-10-21)16-8-7-15(20(23)24)11-13(16)2/h7-8,11,21H,3,6,9-10,12H2,1-2,4-5H3
InChIKeySHVPOSSUEUHVLL-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.20
Rot. Bonds9

About ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate

ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate (PubChem CID 154499165) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Nameethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate
PubChem CID154499165
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate
SMILESC=C(N(CCO)c1ccc([N+](=O)[O-])cc1C)C(C)(C)CC(=O)OCC
InChIInChI=1S/C18H26N2O5/c1-6-25-17(22)12-18(4,5)14(3)19(9-10-21)16-8-7-15(20(23)24)11-13(16)2/h7-8,11,21H,3,6,9-10,12H2,1-2,4-5H3
InChIKeySHVPOSSUEUHVLL-UHFFFAOYSA-N
XLogP3.20
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate?
The IUPAC name of ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate (CID 154499165) is ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate.
What is the SMILES notation for ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate?
The canonical SMILES for ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate is C=C(N(CCO)c1ccc([N+](=O)[O-])cc1C)C(C)(C)CC(=O)OCC.
What is the InChIKey of ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate?
The InChIKey is SHVPOSSUEUHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-6-25-17(22)12-18(4,5)14(3)19(9-10-21)16-8-7-15(20(23)24)11-13(16)2/h7-8,11,21H,3,6,9-10,12H2,1-2,4-5H3.
What are the key properties of ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate?
ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate has a molecular weight of 350.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(2-hydroxyethyl)-2-methyl-4-nitroanilino]-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 154499165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).