ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H26N2O7 — CID 23961241

IUPACethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C1c1cc3c(cc1[N+](=O)[O-])OCO3)C(C)(C)CC(=O)C2
InChIInChI=1S/C23H26N2O7/c1-5-14-20(22(27)30-6-2)19(21-15(24-14)7-12(26)10-23(21,3)4)13-8-17-18(32-11-31-17)9-16(13)25(28)29/h8-9,19,24H,5-7,10-11H2,1-4H3
InChIKeyLZCLJZXOEWSLGI-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 23961241) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID23961241
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Nameethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(CC)NC2=C(C1c1cc3c(cc1[N+](=O)[O-])OCO3)C(C)(C)CC(=O)C2
InChIInChI=1S/C23H26N2O7/c1-5-14-20(22(27)30-6-2)19(21-15(24-14)7-12(26)10-23(21,3)4)13-8-17-18(32-11-31-17)9-16(13)25(28)29/h8-9,19,24H,5-7,10-11H2,1-4H3
InChIKeyLZCLJZXOEWSLGI-UHFFFAOYSA-N
XLogP3.88
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 23961241) is ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(CC)NC2=C(C1c1cc3c(cc1[N+](=O)[O-])OCO3)C(C)(C)CC(=O)C2.
What is the InChIKey of ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is LZCLJZXOEWSLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-5-14-20(22(27)30-6-2)19(21-15(24-14)7-12(26)10-23(21,3)4)13-8-17-18(32-11-31-17)9-16(13)25(28)29/h8-9,19,24H,5-7,10-11H2,1-4H3.
What are the key properties of ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5,5-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 23961241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).