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

C32H36N2O4 — CID 3389090

IUPAChexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C32H36N2O4/c1-3-5-7-13-19-37-31(35)25-21-29(33-27-17-11-9-15-23(25)27)30-22-26(24-16-10-12-18-28(24)34-30)32(36)38-20-14-8-6-4-2/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3
InChIKeyGDMLTLSEMXDFQS-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.92
Rot. Bonds13

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

hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (PubChem CID 3389090) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namehexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
PubChem CID3389090
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Namehexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C32H36N2O4/c1-3-5-7-13-19-37-31(35)25-21-29(33-27-17-11-9-15-23(25)27)30-22-26(24-16-10-12-18-28(24)34-30)32(36)38-20-14-8-6-4-2/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3
InChIKeyGDMLTLSEMXDFQS-UHFFFAOYSA-N
XLogP7.92
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.92
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

Bicinchoninic acid
CID 71068
Neocinchophen
CID 68089
2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
Ethyl 6-fluoro-2-methyl-3-quinolinecarboxylate
CID 663463
Dipotassium [2,2'-biquinoline]-4,4'-dicarboxylate
CID 113231
2-(2-Quinolyl)cinchoninic acid
CID 919750
Propan-2-yl phenazine-2-carboxylate
CID 3767092
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
Methyl 2-methyl-4-phenyl-3-quinolinecarboxylate
CID 1215170
9-Acridinecarboxylic acid, methyl ester
CID 21211
Ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
CID 2512575
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The IUPAC name of hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (CID 3389090) is hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The canonical SMILES for hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is CCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCC)c3ccccc3n2)nc2ccccc12.
What is the InChIKey of hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The InChIKey is GDMLTLSEMXDFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-3-5-7-13-19-37-31(35)25-21-29(33-27-17-11-9-15-23(25)27)30-22-26(24-16-10-12-18-28(24)34-30)32(36)38-20-14-8-6-4-2/h9-12,15-18,21-22H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 7.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(4-hexoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3389090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).