hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

C34H40N2O4 — CID 3428854

IUPAChexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C34H40N2O4/c1-3-5-7-9-10-16-22-40-34(38)28-24-32(36-30-20-14-12-18-26(28)30)31-23-27(25-17-11-13-19-29(25)35-31)33(37)39-21-15-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3
InChIKeyQZEJTWJABZMUCS-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.70
Rot. Bonds15

About hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (PubChem CID 3428854) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namehexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
PubChem CID3428854
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Namehexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C34H40N2O4/c1-3-5-7-9-10-16-22-40-34(38)28-24-32(36-30-20-14-12-18-26(28)30)31-23-27(25-17-11-13-19-29(25)35-31)33(37)39-21-15-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3
InChIKeyQZEJTWJABZMUCS-UHFFFAOYSA-N
XLogP8.70
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.70
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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Related Compounds

pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 16569056
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The IUPAC name of hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (CID 3428854) is hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The canonical SMILES for hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is CCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12.
What is the InChIKey of hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The InChIKey is QZEJTWJABZMUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-3-5-7-9-10-16-22-40-34(38)28-24-32(36-30-20-14-12-18-26(28)30)31-23-27(25-17-11-13-19-29(25)35-31)33(37)39-21-15-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3.
What are the key properties of hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate has a molecular weight of 540.70 g/mol, XLogP of 8.70, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3428854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).