4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one

C23H30N2O5 — CID 23300935

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H30N2O5/c1-15(2)8-7-9-17(5)12-13-29-21-19-11-10-18(25(27)28)14-20(19)24(6)23(26)22(21)30-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyQPVYWTCAYNMOBC-SFQUDFHCSA-N
MW414.50 g/mol
LogP5.31
Rot. Bonds9

About 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one (PubChem CID 23300935) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one
PubChem CID23300935
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one
SMILESCC(C)=CCC/C(C)=C/COc1c(OC(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H30N2O5/c1-15(2)8-7-9-17(5)12-13-29-21-19-11-10-18(25(27)28)14-20(19)24(6)23(26)22(21)30-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+
InChIKeyQPVYWTCAYNMOBC-SFQUDFHCSA-N
XLogP5.31
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one (CID 23300935) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one is CC(C)=CCC/C(C)=C/COc1c(OC(C)C)c(=O)n(C)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one?
The InChIKey is QPVYWTCAYNMOBC-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-15(2)8-7-9-17(5)12-13-29-21-19-11-10-18(25(27)28)14-20(19)24(6)23(26)22(21)30-16(3)4/h8,10-12,14,16H,7,9,13H2,1-6H3/b17-12+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one has a molecular weight of 414.50 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-7-nitro-3-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 23300935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).