heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

C34H40N2O4 — CID 3312239

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

About heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate

heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (PubChem CID 3312239) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Nameheptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
PubChem CID3312239
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Nameheptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
SMILESCCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCC)c3ccccc3n2)nc2ccccc12
InChIInChI=1S/C34H40N2O4/c1-3-5-7-9-15-21-39-33(37)27-23-31(35-29-19-13-11-17-25(27)29)32-24-28(26-18-12-14-20-30(26)36-32)34(38)40-22-16-10-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3
InChIKeyUERMJDAMIFUQEN-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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Frequently Asked Questions

What is the IUPAC name of heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The IUPAC name of heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate (CID 3312239) is heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The canonical SMILES for heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is CCCCCCCOC(=O)c1cc(-c2cc(C(=O)OCCCCCCC)c3ccccc3n2)nc2ccccc12.
What is the InChIKey of heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
The InChIKey is UERMJDAMIFUQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-3-5-7-9-15-21-39-33(37)27-23-31(35-29-19-13-11-17-25(27)29)32-24-28(26-18-12-14-20-30(26)36-32)34(38)40-22-16-10-8-6-4-2/h11-14,17-20,23-24H,3-10,15-16,21-22H2,1-2H3.
What are the key properties of heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate?
heptyl 2-(4-heptoxycarbonylquinolin-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 heptyl 2-(4-heptoxycarbonylquinolin-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3312239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).