nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

C38H48N2O4 — CID 4097326

IUPACnonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C38H48N2O4/c1-3-5-7-9-11-13-19-25-43-37(41)31-27-35(39-33-23-17-15-21-29(31)33)36-28-32(30-22-16-18-24-34(30)40-36)38(42)44-26-20-14-12-10-8-6-4-2/h15-18,21-24,27-28H,3-14,19-20,25-26H2,1-2H3
InChIKeyNEYUQTLVYADCBC-UHFFFAOYSA-N
MW596.81 g/mol
LogP10.26
Rot. Bonds19

About nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (PubChem CID 4097326) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namenonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
PubChem CID4097326
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Namenonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C38H48N2O4/c1-3-5-7-9-11-13-19-25-43-37(41)31-27-35(39-33-23-17-15-21-29(31)33)36-28-32(30-22-16-18-24-34(30)40-36)38(42)44-26-20-14-12-10-8-6-4-2/h15-18,21-24,27-28H,3-14,19-20,25-26H2,1-2H3
InChIKeyNEYUQTLVYADCBC-UHFFFAOYSA-N
XLogP10.26
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The IUPAC name of nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (CID 4097326) is nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The canonical SMILES for nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is CCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCCCC)c3ccccc3n2)nc2ccccc12.
What is the InChIKey of nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The InChIKey is NEYUQTLVYADCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-3-5-7-9-11-13-19-25-43-37(41)31-27-35(39-33-23-17-15-21-29(31)33)36-28-32(30-22-16-18-24-34(30)40-36)38(42)44-26-20-14-12-10-8-6-4-2/h15-18,21-24,27-28H,3-14,19-20,25-26H2,1-2H3.
What are the key properties of nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate has a molecular weight of 596.81 g/mol, XLogP of 10.26, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-(4-nonoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 4097326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).