propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H26N2O5 — CID 3090133

IUPACpropan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H26N2O5/c1-12(2)29-21(26)18-13(3)23-16-10-22(4,5)11-17(25)20(16)19(18)14-6-8-15(9-7-14)24(27)28/h6-9,12,19,23H,10-11H2,1-5H3
InChIKeyHOAJJBKVSZFKHB-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.15
Rot. Bonds4

About propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3090133) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3090133
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namepropan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C22H26N2O5/c1-12(2)29-21(26)18-13(3)23-16-10-22(4,5)11-17(25)20(16)19(18)14-6-8-15(9-7-14)24(27)28/h6-9,12,19,23H,10-11H2,1-5H3
InChIKeyHOAJJBKVSZFKHB-UHFFFAOYSA-N
XLogP4.15
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.15
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 propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3090133) is propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HOAJJBKVSZFKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-12(2)29-21(26)18-13(3)23-16-10-22(4,5)11-17(25)20(16)19(18)14-6-8-15(9-7-14)24(27)28/h6-9,12,19,23H,10-11H2,1-5H3.
What are the key properties of propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3090133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).