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

C30H44N2O5 — CID 23300288

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC(C)C)c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H44N2O5/c1-7-8-9-10-11-12-19-31-27-21-25(32(34)35)16-17-26(27)28(29(30(31)33)37-23(4)5)36-20-18-24(6)15-13-14-22(2)3/h14,16-18,21,23H,7-13,15,19-20H2,1-6H3/b24-18+
InChIKeyAFTAMEWEPNIIKA-HKOYGPOVSA-N
MW512.69 g/mol
LogP8.13
Rot. Bonds16

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

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one (PubChem CID 23300288) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
PubChem CID23300288
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OC(C)C)c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H44N2O5/c1-7-8-9-10-11-12-19-31-27-21-25(32(34)35)16-17-26(27)28(29(30(31)33)37-23(4)5)36-20-18-24(6)15-13-14-22(2)3/h14,16-18,21,23H,7-13,15,19-20H2,1-6H3/b24-18+
InChIKeyAFTAMEWEPNIIKA-HKOYGPOVSA-N
XLogP8.13
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one (CID 23300288) is 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one is CCCCCCCCn1c(=O)c(OC(C)C)c(OC/C=C(\C)CCC=C(C)C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one?
The InChIKey is AFTAMEWEPNIIKA-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-7-8-9-10-11-12-19-31-27-21-25(32(34)35)16-17-26(27)28(29(30(31)33)37-23(4)5)36-20-18-24(6)15-13-14-22(2)3/h14,16-18,21,23H,7-13,15,19-20H2,1-6H3/b24-18+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one has a molecular weight of 512.69 g/mol, XLogP of 8.13, 16 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]-7-nitro-1-octyl-3-propan-2-yloxyquinolin-2-one is sourced from PubChem (CID 23300288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).